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Octyl aldehyde(CAS No. 124-13-0)

Octyl aldehyde C8H16O (cas 124-13-0) Molecular Structure

124-13-0 Structure

Identification and Related Records

【Name】
Octyl aldehyde
【Iupac name】
octanal
【CAS Registry number】
124-13-0
【Synonyms】
Caprylaldehyde~Octyl aldehyde
Octanal
caprylic aldehyde
Capryl aldehyde
Natural Natural Doctanal(C-8)
【EINECS(EC#)】
204-683-8
【Molecular Formula】
C8H16O (Products with the same molecular formula)
【Molecular Weight】
128.21
【Inchi】
InChI=1/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3
【InChIKey】
NUJGJRNETVAIRJ-UHFFFAOYSA-N
【Canonical SMILES】
CCCCCCCC=O
【MOL File】
124-13-0.mol

Chemical and Physical Properties

【Appearance】
liquid
【Density】
0.821
【Melting Point】
12-15℃
【Boiling Point】
171℃
【Vapour】
2.07mmHg at 25°C
【Refractive Index】
1.417-1.42
【Flash Point】
51℃
【Water】
slightly soluble
【Solubilities】
slightly soluble
【Color/Form】
Colorless liquid
COLORLESS TO LIGHT-YELLOW LIQUID
【Stability】
Stable. Flammable. Incompatible with strong oxidizing agents, strong reducing agents, strong bases.
【Storage temp】
0-6°C
【Spectral properties】
MAX ABSORPTION (HEXANE): 295 NM (LOG E= 1.11); INDEX OF REFRACTION: 1.4217 @ 20 DEG C/D
Index of refraction: 1.4217 at 20 deg C/D
IR: 1526 (Sadtler Research Laboratories Prism Collection)
1H NMR: 105 (Sadtler Research Laboratories Spectral Collection)
Raman: 39 (Dollish et al., Characteristic Raman Frequencies of Organic Compounds, John Wiley & Sons, New York)
MASS: 53566 (NIST/EPA/MSDC Mass Spectral Database, 1990 version)
【Computed Properties】
Molecular Weight:128.21204 [g/mol]
Molecular Formula:C8H16O
XLogP3-AA:2.7
H-Bond Donor:0
H-Bond Acceptor:1
Rotatable Bond Count:6
Tautomer Count:2
Exact Mass:128.120115
MonoIsotopic Mass:128.120115
Topological Polar Surface Area:17.1
Heavy Atom Count:9
Formal Charge:0
Complexity:59.6
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 Hydrophobe Count:3
Effective Rotor Count:6
Conformer Sampling RMSD:0.6
CID Conformer Count:119

Safety and Handling

【Hazard Codes】
Moderate fire risk.
【Risk Statements】
R10
【Safety Statements 】
S16
【HazardClass】
3
【PackingGroup 】
III
【Skin, Eye, and Respiratory Irritations】
/SIGNS AND SYMPTOMS/ ... The halogenated aliphatic aldehydes, and the unsaturated aldehydes are particularly irritating. The mucus membranes of the nasal and oral passages and the upper respiratory tract are affected, ... . /Aldehydes/
【Transport】
UN 1191
【Fire Fighting Procedures】
To fight fire, use foam, carbon dioxide, dry chemical.
【Fire Potential】
Moderate fire risk. Combustible.
【Formulations/Preparations】
Grade: Technical, FCC
【DOT Emergency Guidelines】
/GUIDE 129: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE/NOXIOUS)/ Fire or Explosion: HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames. Vapors may form explosive mixtures with air. Vapors may travel to source of ignition and flash back. Most vapors are heavier than air. They will spread along ground and collect in low confined areas (sewers, basements, tanks). Vapor explosion hazard indoors, outdoors or in sewers. Those substances designated with "P" may polymerize explosively when heated or involved in a fire. Runoff to sewer may create fire or explosion hazard. Containers may explode when heated. Many liquids are lighter than water. /Octyl aldehydes/
/GUIDE 129: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE/NOXIOUS)/ Health: May cause toxic effects if inhaled or absorbed through skin. Inhalation or contact with material may irritate or burn skin and eyes. Fire will produce irritating, corrosive and/or toxic gases. Vapors may cause dizziness or suffocation. Runoff from fire control or dilution water may cause pollution. /Octyl aldehydes/
/GUIDE 129: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE/NOXIOUS)/ Public Safety: CALL Emergency Response Telephone Number ... As an immediate precautionary measure, isolate spill or leak area for at least 50 meters (150 feet) in all directions. Keep unauthorized personnel away. Stay upwind. Keep out of low areas. Ventilate closed spaces before entering. /Octyl aldehydes/
/GUIDE 129: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE/NOXIOUS)/ Protective Clothing: Wear positive pressure self-contained breathing apparatus (SCBA). Structural firefighters' protective clothing will only provide limited protection. /Octyl aldehydes/
/GUIDE 129: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE/NOXIOUS)/ Evacuation: Large spill: Consider initial downwind evacuation for at least 300 meters (1000 feet). Fire: If tank, rail car or tank truck is involved in a fire, ISOLATE for 800 meters (1/2 mile) in all directions; also, consider initial evacuation for 800 meters (1/2 mile) in all directions. /Octyl aldehydes/
/GUIDE 129: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE/NOXIOUS)/ Fire: Caution: All these products have a very low flash point: Use of water spray when fighting fire may be inefficient. Small fires: Dry chemical, CO2, water spray or alcohol-resistant foam. Do not use dry chemical extinguishers to control fires involving nitromethane or nitroethane. Large fires: Water spray, fog or alcohol-resistant foam. Do not use straight streams. Move containers from fire area if you can do it without risk. Fire involving tanks or car/trailer loads: Fight fire from maximum distance or use unmanned hose holders or monitor nozzles. Cool containers with flooding quantities of water until well after fire is out. Withdraw immediately in case of rising sound from venting safety devices or discoloration of tank. ALWAYS stay away from tanks engulfed in fire. For massive fire, use unmanned hose holders or monitor nozzles; if this is impossible, withdraw from area and let fire burn. /Octyl aldehydes/
/GUIDE 129: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE/NOXIOUS)/ Spill or Leak: ELIMINATE all ignition sources (no smoking, flares, sparks or flames in immediate area). All equipment used when handling the product must be grounded. Do not touch or walk through spilled material. Stop leak if you can do it without risk. Prevent entry into waterways, sewers, basements or confined areas. A vapor suppressing foam may be used to reduce vapors. Absorb or cover with dry earth, sand or other non-combustible material and transfer to containers. Use clean non-sparking tools to collect absorbed material. Large spills: Dike far ahead of liquid spill for later disposal. Water spray may reduce vapor; but may not prevent ignition in closed spaces. /Octyl aldehydes/
/GUIDE 129: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE/NOXIOUS)/ First Aid: Move victim to fresh air. Call 911 or emergency medical service. Give artificial respiration if victim is not breathing. Administer oxygen if breathing is difficult. Remove and isolate contaminated clothing and shoes. In case of contact with substance, immediately flush skin or eyes with running water for at least 20 minutes. Wash skin with soap and water. Keep victim warm and quiet. In case of burns, immediately cool affected skin for as long as possible with cold water. Do not remove clothing if adhering to skin. Effects of exposure (inhalation, ingestion or skin contact) to substance may be delayed. Ensure that medical personnel are aware of the material(s) involved and take precautions to protect themselves. /Octyl aldehydes/
【Exposure Standards and Regulations】
Octanal is a food additive permitted for direct addition to food for human consumption as a synthetic flavoring substance and adjuvant in accordance with the following conditions: 1) the quantity added to food does not exceed the amount reasonably required to accomplish its intended physical, nutritive, or other technical effect in food, and 2) when intended for use in or on food it is of appropriate food grade and is prepared and handled as a food ingredient.
【Reactivities and Incompatibilities】
Can react with oxidizing materials.
【Protective Equipment and Clothing】
/SIGNS AND SYMPTOMS/ ... The halogenated aliphatic aldehydes, and the unsaturated aldehydes are particularly irritating. The mucus membranes of the nasal and oral passages and the upper respiratory tract are affected, ... . /Aldehydes/
【Octanol/Water Partition Coefficient】
log Kow = 2.78 (est)
【Disposal Methods】
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.

Use and Manufacturing

【Use and Manufacturing】
Methods of Manufacturing

By oxidation of the corresponding alcohol or reduction of the corresponding acid...
Octanal can be obtained by hydroformylation of 1-heptene or by dehydrogenation of octanol.
U.S. Production

(1975) 3.18X10+6 GRAMS
(1979) PROBABLY GREATER THAN 9.08X10+5 GRAMS
Octanal is listed as a High Production Volume (HPV) chemical (65FR81686). Chemicals listed as HPV were produced in or imported into the U.S. in >1 million pounds in 1990 and/or 1994. The HPV list is based on the 1990 Inventory Update Rule. (IUR) (40 CFR part 710 subpart B; 51FR21438).
Production volumes for non-confidential chemicals reported under the Inventory Update Rule. Year Production Range (pounds) 1986 >1 million - 10 million 1990 >1 million - 10 million 1994 >1 million - 10 million 1998 >1 million - 10 million 2002 >1 million - 10 million

Environmental Fate and Exposure Potential

【Environmental Fate/Exposure Summary】
TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 130(SRC), determined from a water solubility of 560 mg/L(2) and a regression-derived equation(3), indicates that octylaldehyde is expected to have high mobility in soil(SRC). Volatilization of octylaldehyde from moist soil surfaces is expected to be an important fate process(SRC) given a Henry's Law constant of 5.14X10-4 atm-cu m/mole(4). Octylaldehyde is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 1.18 mm Hg(5). Octylaldehyde, incubated with activated sludges, had oxygen uptakes of over 6-100 mg/L after 24 hrs(6), suggesting that the compound is inherently biodegradable in soil(SRC).
AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 130(SRC), determined from a water solubility of 560 mg/L(2) and a regression-derived equation(3), indicates that octylaldehyde is not expected to adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces is expected(3) based upon a Henry's Law constant of 5.14X10-4 atm-cu m/mole(4). Using this Henry's Law constant and an estimation method(3), volatilization half-lives for a model river and model lake are 5 hrs and 5 days, respectively(SRC). According to a classification scheme(5), an estimated BCF of 17(SRC), from its water solubility(2) and a regression-derived equation(3), suggests the potential for bioconcentration in aquatic organisms is low(SRC). Octylaldehyde, incubated with activated sludges, had oxygen uptakes of over 6-100 mg/L after 24 hrs(6), suggesting that the compound is inherently biodegradable in water(SRC).
ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), octylaldehyde, which has a vapor pressure of 1.18 mm Hg at 25 deg C(2), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase octylaldehyde is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals(SRC); the half-life for this reaction in air is estimated to be 12 hrs(SRC), calculated from its rate constant of 3.17X10-11 cu cm/molecule-sec at 25 deg C(SRC) that was derived using a structure estimation method(3). Octylaldehyde contains chromophores that absorb at wavelengths >290 nm(4) and therefore may be susceptible to direct photolysis by sunlight(SRC).

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