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Home> Hot Product Listed 1   > 1-Octanol

1-Octanol

CAS No.:111-87-5
EINECS(EC#):203-917-6
Molecular Weight:130.23
Molecular Formula:C8H18O (Products with the same molecular formula)
MOL File:111-87-5.mol
Names and Identifiers
Synonyms

n-Caprylic Alcohol Octyl alcohol Heptyl carbinol octan-1-ol1-octyl alcohol Caprylic alcohol Alcohol C-8 octanol1-Octanol n-octanol Octanol Capryl alcohol n-Capryl Alcohol

Inchi
InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3
InChkey
KBPLFHHGFOOTCA-UHFFFAOYSA-N
Canonical Smiles
CCCCCCCCO
Properties
Appearance
liquid
Density
0.824
Melting Point
-16℃
Boiling Point
195℃
Vapour
0.14 mm Hg ( 25 °C)
Refractive Index
1.428-1.431
Flash Point
81℃
Water
insoluble
Solubilities
insoluble
Color/Form
Colorless liquid
Stability
Stable. Flammable. Incompatible with strong oxidizing agents.
HS Code
29051680
Storage temp
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
Spectral properties
SADTLER REFERENCE NUMBER: 161 (IR, PRISM); MAX ABSORPTION (VAPOR): 197 NM
Index of refraction = 1.4230 at 20 deg C/D
IR: 15016 (Sadtler Research Laboratories IR Grating Collection)
1H NMR: 6392 (Sadtler Research Laboratories Spectral Collection)
MASS: 20775 (NIST/EPA/MSDC Mass Spectral Database, 1990 version); 605 (Atlas of Mass Spectral Data, John Wiley & Sons, New York)
Raman: 183 (Sadtler Research Laboratories Spectral Collection)
Safety and Handling
Hazard Codes
Xi:Irritant
Risk Statements
R36/38
Safety Statements
S26;S37/39
HazardClass
9
Safety
Hazard Codes:Xi
Risk Statements:36/38
36/38:Irritating to eyes and skin
Safety Statements:26-36/37-37/39
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36/37:Wear suitable protective clothing and gloves
37/39:Wear suitable protective clothing, gloves and eye/face protection
RIDADR:3082
WGK Germany:1
HazardClass:9
PackingGroup:III
HS Code:29051680
PackingGroup
III
Skin, Eye, and Respiratory Irritations
Octanol ... has caused transient injury of corneal epithelium, with recovery in 48 hr.
In a human patch test, 1-octanol in 2% petrolatum was neither a skin irritant nor a skin sensitizer.
Cleanup Methods
Collect leaking liquid in covered containers. Absorb remaining liquid in sand or inert absorbent and remove to safe place. Do NOT let this chemical enter the environment.
AEROBIC: A number of aerobic biological screening studies, which utilized settled waste water, sewage, or activated sludge for inocula, have demonstrated that 1-octanol is readily biodegradable(1-8). Five day BOD tests show BODTs of 33(1), 37(2) and 62.4%(3). A ring test involving 14 laboratories found a mean degradation of 85% in 28 day test(4). A study which measured theoretical carbon dioxide evolved revealed 71% ultimate degradation of 1-octanol after an inoculation with activated sludge, in the dark, at 20 degrees C for 7 days(5). Other screening test data yielded a half-life of 22 hours(SRC) based on a first order biodegradation rate of 0.0313/hr(6) for 1-octanol.
ANAEROBIC: 1-Octanol was completely removed and lost 75% of the starting material during 49(1) and 56(2) day anaerobic acclimated studies.
Transport
3082
Fire Fighting Procedures
To fight fire use water foam, fog, alcohol foam, dry chemical, carbon dioxide.
Fire Potential
Combustible liquid when exposed to heat or flame...
Formulations/Preparations
Grades: Technical; CP; pure; perfume, FCC
Exposure Standards and Regulations
Octyl alcohol is an indirect food additive for use only as a component of adhesives.
Reactivities and Incompatibilities
Can react with oxidizing materials.
Protective Equipment and Clothing
Octanol ... has caused transient injury of corneal epithelium, with recovery in 48 hr.
In a human patch test, 1-octanol in 2% petrolatum was neither a skin irritant nor a skin sensitizer.
Specification

The IUPAC name of?1-Octanol is?octan-1-ol. With the?CAS registry number 111-87-5,?it is also named as Caprylic alcohol.?The product's categories are?1-alkanols; monofunctional & alpha,omega-bifunctional alkanes; monofunctional alkanes. It is?colourless liquid with a penetrating odour that it should be avoided contact with strong oxidants, acids and?acyl chlorine, so it must sealed in the container which is placed in the cool and dry aera.?1-Octanol can?react with acid by esterification in the catalyst. Additionally, it can be oxidized to?produce the?corresponding aldehyde or acid.?

The other characteristics of this product can be summarized as:?(1)ACD/LogP: 2.88; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.876; (4)ACD/LogD (pH 7.4): 2.876; (5)ACD/BCF (pH 5.5): 90.391; (6)ACD/BCF (pH 7.4): 90.391; (7)ACD/KOC (pH 5.5): 874.594; (8)ACD/KOC (pH 7.4): 874.594; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 7; (12)Index of Refraction: 1.428; (13)Molar Refractivity: 40.647 cm3; (14)Molar Volume: 158.095 cm3; (15)Polarizability: 16.114×10-24 cm3; (16)Surface Tension: 29.091 dyne/cm; (17)Enthalpy of Vaporization: 50.137 kJ/mol; (18)Vapour Pressure: 0.114 mmHg at 25°C; (19)Rotatable Bond Count: 6; (20)Exact Mass: 130.135765; (21)MonoIsotopic Mass: 130.135765; (22)Topological Polar Surface Area: 20.2; (23)Heavy Atom Count: 9.

Preparation of 1-Octanol:?It is?obtained industrially by oxidation of the alkylaluminium products.?The following is the chemical equation:
Al(C2H5)3 + 9 C2H4 → Al(C8H17)3
Al(C8H17)3 + 3 O + 3 H2O → 3 HOC8H17 + Al(OH)3?
The process generates of alcohols that are separated by distillation.

Uses of of 1-Octanol: The primary use of?this chemical?is in the manufacture of various esters. It is also used as a defoaming or wetting agent and?a solvent for protective coatings, waxes, and oils, and as a raw material for plasticizers. Besides,?in experimental medical applications, using octanol to control Essential Tremor and other types of involuntary neurological tremors.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes and skin.?In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.?

People can use the following data to convert to the molecule structure.
1. SMILES:CCCCCCCCO?
2. InChI:InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3
3.?InChIKey:KBPLFHHGFOOTCA-UHFFFAOYAH

The following are the toxicity data which has been tested.

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
frog LDLo parenteral 1240mg/kg (1240mg/kg) PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)
Archives Internationales de Pharmacodynamie et de Therapie. Vol. 50, Pg. 296, 1935.
guinea pig LD50 skin > 1gm/kg (1000mg/kg) ? Food and Cosmetics Toxicology. Vol. 11, Pg. 95, 1973.
mammal (species unspecified) LD50 unreported 4gm/kg (4000mg/kg) ? Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 51(5), Pg. 61, 1986.
mouse LD50 intravenous 69mg/kg (69mg/kg) ? Archives Internationales de Pharmacodynamie et de Therapie. Vol. 135, Pg. 330, 1962.
mouse LD50 oral 1790mg/kg (1790mg/kg) ? Hygiene and Sanitation Vol. 31(1-3), Pg. 310, 1966.
rat LCLo inhalation 5600mg/m3/4H (5600mg/m3) LUNGS, THORAX, OR RESPIRATION: STRUCTURAL OR FUNCTIONAL CHANGE IN TRACHEA OR BRONCHI

LUNGS, THORAX, OR RESPIRATION: CHRONIC PULMONARY EDEMA

BLOOD: HEMORRHAGE
United States Environmental Protection Agency, Office of Pesticides and Toxic Substances. Vol. 8EHQ-1088-0762,
rat LD50 oral > 3200mg/kg (3200mg/kg) ? Food and Cosmetics Toxicology. Vol. 11, Pg. 95, 1973.

Octanol/Water Partition Coefficient
log Kow = 3.00
Disposal Methods
The following wastewater treatment technologies have been investigated for octanol: Concentration process; Biological treatment.
The following wastewater treatment technologies have been investigated for octanol: Concentration process: Activated carbon.
The following wastewater treatment technologies have been investigated for octanol: Concentration process: Resin adsorption.
SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational exposure or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air quality; potential migration in soil or water; effects on animal, aquatic, and plant life; and conformance with environmental and public health regulations.
Reach Info
This substance has been officially registered by enterprises.
ECHA (EU chemicals Management Agency) published the completed registration file as follows:
Completed registration file:
Registered as ubmitted Total tonnage band  
FULL JOINT 10000_100000 view >
Registered companies:
Registrant / Supplier details Latest dossier received
Baker Hughes Ltd 2015
BASF Health and Care Products France S.A.S. 2013
BASF Personal Care and Nutrition GmbH 2013
more >
MSDS

Download/Modify | Technical supported by XiXisys.com. For US version, EU version (23 languages) and more, please refer to xixisys.com/en/sds/search

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 10, 2017

Revision Date: Aug 10, 2017

1.Identification

1.1 GHS Product identifier

Product name octan-1-ol

1.2 Other means of identification

Product number -
Other names Alfol 8

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only. Fragrances
Uses advised against no data available

1.4 Supplier's details

Company WWW.GuideChem.COM
Address 8F, Block C, No.3 Building, Zijin Plaza, No.701, Gudun Road, Hangzhou, Zhejiang 310030, China
Telephone +86-571-89739798
Fax 86(21)54365166

1.5 Emergency phone number

Emergency phone number +86-571-89739798
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

2.Hazard identification

2.1 Classification of the substance or mixture

Eye irritation, Category 2

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H319 Causes serious eye irritation

H412 Harmful to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P273 Avoid release to the environment.

Response

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

3.Composition/information on ingredients

3.1 Substances

Chemical name Common names and synonyms CAS number EC number Concentration
octan-1-ol octan-1-ol 111-87-5 none 100%

4.First-aid measures

4.1 Description of necessary first-aid measures

General advice

Consult a physician. Show this safety data sheet to the doctor in attendance.

If inhaled

Fresh air, rest.

In case of skin contact

Rinse and then wash skin with water and soap.

In case of eye contact

First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.

If swallowed

Rinse mouth. Do NOT induce vomiting. Give one or two glasses of water to drink.

4.2 Most important symptoms/effects, acute and delayed

Irritates skin and eyes. (USCG, 1999)

4.3 Indication of immediate medical attention and special treatment needed, if necessary

Immediate first aid: Ensure that adequate decontamination has been carried out. If patient is not breathing, start artificial respiration, preferably with a demand-valve resuscitator, bag-valve-mask device, or pocket mask, as trained. Perform CPR as necessary. Immediately flush contaminated eyes with gently flowing water. Do not induce vomiting. If vomiting occurs, lean patient forward or place on left side (head-down position, if possible) to maintain an open airway and prevent aspiration. Keep patient quiet and maintain normal body temperature. Obtain medical attention. /Higher alcohols (>3 carbons) and related compounds/

5.Fire-fighting measures

5.1 Extinguishing media

Suitable extinguishing media

Suitable extinguishing media: Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.

5.2 Specific hazards arising from the chemical

no data available

5.3 Special protective actions for fire-fighters

Wear self-contained breathing apparatus for firefighting if necessary.

6.Accidental release measures

6.1 Personal precautions, protective equipment and emergency procedures

Use personal protective equipment. Avoid dust formation. Avoid breathing vapours, mist or gas. Ensure adequate ventilation. Evacuate personnel to safe areas. Avoid breathing dust. For personal protection see section 8.

6.2 Environmental precautions

Personal protection: filter respirator for organic gases and vapours adapted to the airborne concentration of the substance. Collect leaking and spilled liquid in covered containers as far as possible. Absorb remaining liquid in sand or inert absorbent. Then store and dispose of according to local regulations. Do NOT let this chemical enter the environment.

6.3 Methods and materials for containment and cleaning up

Personal precautions, protective equipment and emergency procedures: Use personal protective equipment. Avoid breathing vapors, mist or gas. Ensure adequate ventilation. Remove all sources of ignition. Beware of vapors accumulating to form explosive concentrations. Vapors can accumulate in low areas.; Environmental precautions: Prevent further leakage or spillage if safe to do so. Do not let product enter drains. Discharge into the environment must be avoided.; Methods and materials for containment and cleaning up Contain spillage, and then collect with an electrically protected vacuum cleaner or by wet-brushing and place in container for disposal according to local regulations. Keep in suitable, closed containers for disposal.

7.Handling and storage

7.1 Precautions for safe handling

Avoid contact with skin and eyes. Avoid formation of dust and aerosols. Avoid exposure - obtain special instructions before use.Provide appropriate exhaust ventilation at places where dust is formed. For precautions see section 2.2.

7.2 Conditions for safe storage, including any incompatibilities

Separated from strong oxidants.Conditions for safe storage, including any incompatibilities: Keep container tightly closed in a dry and well-ventilated place. Storage class (TRGS 510): Combustible liquids

8.Exposure controls/personal protection

8.1 Control parameters

Occupational Exposure limit values

no data available

Biological limit values

no data available

8.2 Appropriate engineering controls

Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and at the end of workday.

8.3 Individual protection measures, such as personal protective equipment (PPE)

Eye/face protection

Safety glasses with side-shields conforming to EN166. Use equipment for eye protection tested and approved under appropriate government standards such as NIOSH (US) or EN 166(EU).

Skin protection

Wear impervious clothing. The type of protective equipment must be selected according to the concentration and amount of the dangerous substance at the specific workplace. Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique(without touching glove's outer surface) to avoid skin contact with this product. Dispose of contaminated gloves after use in accordance with applicable laws and good laboratory practices. Wash and dry hands. The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and the standard EN 374 derived from it.

Respiratory protection

Wear dust mask when handling large quantities.

Thermal hazards

no data available

9.Physical and chemical properties

Physical state liquid
Colour Colorless liquid
Odour Fresh orange rose odor
Melting point/ freezing point -16\u00b0C(lit.)
Boiling point or initial boiling point and boiling range 196\u00b0C(lit.)
Flammability Combustible.
Lower and upper explosion limit / flammability limit no data available
Flash point 80\u00b0C
Auto-ignition temperature 272.78\u00b0C
Decomposition temperature no data available
pH no data available
Kinematic viscosity 7.288 mPa.s at 25\u00b0C
Solubility In water:insoluble
Partition coefficient n-octanol/water (log value) log Kow = 3.00
Vapour pressure 0.14 mm Hg ( 25 \u00b0C)
Density and/or relative density 0.827g/mLat 25\u00b0C(lit.)
Relative vapour density 4.5 (vs air)
Particle characteristics no data available

10.Stability and reactivity

10.1 Reactivity

no data available

10.2 Chemical stability

Stable under recommended storage conditions.

10.3 Possibility of hazardous reactions

Combustible liquid when exposed to heat or flame...Attacks plastics [Handling Chemicals Safely 1980. p. 236]. Acetyl bromide reacts violently with alcohols or water [Merck 11th ed. 1989]. Mixtures of alcohols with concentrated sulfuric acid and strong hydrogen peroxide can cause explosions. Example: an explosion will occur if dimethylbenzylcarbinol is added to 90% hydrogen peroxide then acidified with concentrated sulfuric acid. Mixtures of ethyl alcohol with concentrated hydrogen peroxide form powerful explosives. Mixtures of hydrogen peroxide and 1-phenyl-2-methyl propyl alcohol tend to explode if acidified with 70% sulfuric acid [Chem. Eng. News 45(43):73. 1967; J, Org. Chem. 28:1893. 1963]. Alkyl hypochlorites are violently explosive. They are readily obtained by reacting hypochlorous acid and alcohols either in aqueous solution or mixed aqueous-carbon tetrachloride solutions. Chlorine plus alcohols would similarly yield alkyl hypochlorites. They decompose in the cold and explode on exposure to sunlight or heat. Tertiary hypochlorites are less unstable than secondary or primary hypochlorites [NFPA 491 M. 1991]. Base-catalysed reactions of isocyanates with alcohols should be carried out in inert solvents. Such reactions in the absence of solvents often occur with explosive violence [Wischmeyer 1969].

10.4 Conditions to avoid

no data available

10.5 Incompatible materials

Can react with oxidizing materials.

10.6 Hazardous decomposition products

no data available

11.Toxicological information

Acute toxicity

  • Oral: LD50 Rat oral >5 g/kg
  • Inhalation: no data available
  • Dermal: no data available

Skin corrosion/irritation

no data available

Serious eye damage/irritation

no data available

Respiratory or skin sensitization

no data available

Germ cell mutagenicity

no data available

Carcinogenicity

no data available

Reproductive toxicity

no data available

STOT-single exposure

no data available

STOT-repeated exposure

no data available

Aspiration hazard

no data available

12.Ecological information

12.1 Toxicity

  • Toxicity to fish: LC50; Species: Pimephales promelas (Fathead minnow); Conditions: flow-through bioassay with measured concentrations, 25.0\u00b0C, dissolved oxygen 5.9 mg/L, hardness 47.6 mg/L calcium carbonate, alkalinity 45.8 mg/L calcium carbonate, and pH 7.64; Concentration: 13.5 mg/L for 96 hr (confidence limit 13.2-13.8 mg/L)
  • Toxicity to daphnia and other aquatic invertebrates: EC50; Species: Daphnia magna (Water flea); Conditions: static; Concentration: 26 mg/L for 24 hr; Effect: intoxication, immobilization /formulated product
  • Toxicity to algae: no data available
  • Toxicity to microorganisms: no data available

12.2 Persistence and degradability

AEROBIC: A number of aerobic biological screening studies, which utilized settled waste water, sewage, or activated sludge for inocula, have demonstrated that 1-octanol is readily biodegradable(1-9). Five day BOD tests show theoretical BODs of 33(1), 37(2) and 62.4%(3). A ring test involving 14 laboratories found a mean degradation of 85% in 28 day test(4). Biodegradation of 1-octanol was 71% after incubation in the dark at 20 degrees C for 7 days using an inoculation with activated sludge and measuring theoretical carbon dioxide evolved(5). Other screening test data yielded a half-life of 22 hours(SRC) based on a first order biodegradation rate of 0.0313/hr(6) for 1-octanol. 1-Octanol, present at 100 mg/L, reached 89% of its theoretical BOD in 4 weeks using an activated sludge inoculum at 30 mg/L in the Japanese MITI test(7).

12.3 Bioaccumulative potential

An estimated BCF of 44 was calculated in fish for 1-octanol(SRC), using a log Kow of 3.00(1) and a regression-derived equation(2). According to a classification scheme(3), this BCF suggests the potential for bioconcentration in aquatic organisms is moderate(SRC).

12.4 Mobility in soil

The Koc of 1-octanol is reported as 38(1). According to a classification scheme(2), this Koc value suggests that 1-octanol is expected to have very high mobility in soil(SRC).

12.5 Other adverse effects

no data available

13.Disposal considerations

13.1 Disposal methods

Product

The material can be disposed of by removal to a licensed chemical destruction plant or by controlled incineration with flue gas scrubbing. Do not contaminate water, foodstuffs, feed or seed by storage or disposal. Do not discharge to sewer systems.

Contaminated packaging

Containers can be triply rinsed (or equivalent) and offered for recycling or reconditioning. Alternatively, the packaging can be punctured to make it unusable for other purposes and then be disposed of in a sanitary landfill. Controlled incineration with flue gas scrubbing is possible for combustible packaging materials.

14.Transport information

14.1 UN Number

ADR/RID: UN1544 IMDG: UN1544 IATA: UN1544

14.2 UN Proper Shipping Name

ADR/RID: ALKALOIDS, SOLID, N.O.S. or ALKALOID SALTS, SOLID, N.O.S.
IMDG: ALKALOIDS, SOLID, N.O.S. or ALKALOID SALTS, SOLID, N.O.S.
IATA: ALKALOIDS, SOLID, N.O.S. or ALKALOID SALTS, SOLID, N.O.S.

14.3 Transport hazard class(es)

ADR/RID: 6.1 IMDG: 6.1 IATA: 6.1

14.4 Packing group, if applicable

ADR/RID: III IMDG: III IATA: III

14.5 Environmental hazards

ADR/RID: no IMDG: no IATA: no

14.6 Special precautions for user

no data available

14.7 Transport in bulk according to Annex II of MARPOL 73/78 and the IBC Code

no data available

15.Regulatory information

15.1 Safety, health and environmental regulations specific for the product in question

Chemical name Common names and synonyms CAS number EC number
octan-1-ol octan-1-ol 111-87-5 none
European Inventory of Existing Commercial Chemical Substances (EINECS) Listed.
EC Inventory Listed.
United States Toxic Substances Control Act (TSCA) Inventory Listed.
China Catalog of Hazardous chemicals 2015 Not Listed.
New Zealand Inventory of Chemicals (NZIoC) Listed.
Philippines Inventory of Chemicals and Chemical Substances (PICCS) Listed.
Vietnam National Chemical Inventory Listed.
Chinese Chemical Inventory of Existing Chemical Substances (China IECSC) Listed.

16.Other information

Information on revision

Creation Date Aug 10, 2017
Revision Date Aug 10, 2017

Abbreviations and acronyms

  • CAS: Chemical Abstracts Service
  • ADR: European Agreement concerning the International Carriage of Dangerous Goods by Road
  • RID: Regulation concerning the International Carriage of Dangerous Goods by Rail
  • IMDG: International Maritime Dangerous Goods
  • IATA: International Air Transportation Association
  • TWA: Time Weighted Average
  • STEL: Short term exposure limit
  • LC50: Lethal Concentration 50%
  • LD50: Lethal Dose 50%
  • EC50: Effective Concentration 50%

References

  • IPCS - The International Chemical Safety Cards (ICSC), website: http://www.ilo.org/dyn/icsc/showcard.home
  • HSDB - Hazardous Substances Data Bank, website: https://toxnet.nlm.nih.gov/newtoxnet/hsdb.htm
  • IARC - International Agency for Research on Cancer, website: http://www.iarc.fr/
  • eChemPortal - The Global Portal to Information on Chemical Substances by OECD, website: http://www.echemportal.org/echemportal/index?pageID=0&request_locale=en
  • CAMEO Chemicals, website: http://cameochemicals.noaa.gov/search/simple
  • ChemIDplus, website: http://chem.sis.nlm.nih.gov/chemidplus/chemidlite.jsp
  • ERG - Emergency Response Guidebook by U.S. Department of Transportation, website: http://www.phmsa.dot.gov/hazmat/library/erg
  • Germany GESTIS-database on hazard substance, website: http://www.dguv.de/ifa/gestis/gestis-stoffdatenbank/index-2.jsp
  • ECHA - European Chemicals Agency, website: https://echa.europa.eu/

Disclaimer: The above information is believed to be correct but does not purport to be all inclusive and shall be used only as a guide. The information in this document is based on the present state of our knowledge and is applicable to the product with regard to appropriate safety precautions. It does not represent any guarantee of the properties of the product. We as supplier shall not be held liable for any damage resulting from handling or from contact with the above product.

Precursor and Product
Computational chemical data

Molecular Weight:130.22792 [g/mol]
Molecular Formula:C8H18O
XLogP3:3
H-Bond Donor:1
H-Bond Acceptor:1
Rotatable Bond Count:6
Exact Mass:130.135765
MonoIsotopic Mass:130.135765
Topological Polar Surface Area:20.2
Heavy Atom Count:9
Formal Charge:0
Complexity:43.8
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Donor Count:1
Feature 3D Hydrophobe Count:3
Effective Rotor Count:6
Conformer Sampling RMSD:0.6
CID Conformer Count:171