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1-Heptanol, 6-methyl-(CAS No. 1653-40-3)

1-Heptanol, 6-methyl- C8H18O (cas 1653-40-3) Molecular Structure

1653-40-3 Structure

Identification and Related Records

【Name】
1-Heptanol, 6-methyl-
【CAS Registry number】
1653-40-3
【Synonyms】
6-Methyl-1-heptanol
【Molecular Formula】
C8H18 O (Products with the same molecular formula)
【Molecular Weight】
130.23
【Inchi】
InChI=1S/C8H18O/c1-8(2)6-4-3-5-7-9/h8-9H,3-7H2,1-2H3
【InChIKey】
BWDBEAQIHAEVLV-UHFFFAOYSA-N
【Canonical SMILES】
CC(C)CCCCCO
【MOL File】
1653-40-3.mol

Chemical and Physical Properties

【Density】
0.821g/cm3
【Boiling Point】
179.2°Cat760mmHg
【Flash Point】
71.1°C
【Solubilities】
Soluble in ethanol, ether
In water, 640 mg/L at 25 deg C
【Color/Form】
Clear, colorless liquid.
【Spectral properties】
Index of refraction = 1.4251 at 25 deg C/D
【Computed Properties】
Molecular Weight:130.22792 [g/mol]
Molecular Formula:C8H18O
XLogP3:2.8
H-Bond Donor:1
H-Bond Acceptor:1
Rotatable Bond Count:5
Exact Mass:130.135765
MonoIsotopic Mass:130.135765
Topological Polar Surface Area:20.2
Heavy Atom Count:9
Formal Charge:0
Complexity:50.5
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:2
Effective Rotor Count:5
Conformer Sampling RMSD:0.6
CID Conformer Count:13

Safety and Handling

【Skin, Eye, and Respiratory Irritations】
Potential symptoms of overexposure are irritation of eyes, skin, nose, throat; eye and skin burns.
Liquid contact with eyes causes severe irritation and possible eye damage.
【Cleanup Methods】
Ventilation. Collect leaking and spilled liquid in sealable containers as far as possible. Absorb remaining liquid in sand or inert absorbent and remove to safe place.
【Fire Fighting Procedures】
Extinguish with water, foam, dry chemical, or carbon dioxide, cool exposed containers with water.
【Formulations/Preparations】
Isooctyl alcohols or isooctanols are mixtures of isomeric C8 alcohols ... The commercial product typically consists of methyl-1-heptanols and/or dimethyl-1-hexanols; the composition and CAS registry number depend on the olefin feedstock.
【Reactivities and Incompatibilities】
Reacts with strong oxidants.
【Other Preventative Measures】
SRP: Contaminated protective clothing should be segregated in such a manner so that there is no direct personal contact by personnel who handle, dispose, or clean the clothing. Quality assurance to ascertain the completeness of the cleaning procedures should be implemented before the decontaminated protective clothing is returned for reuse by the workers. Contaminated clothing should not be taken home at end of shift, but should remain at employee's place of work for cleaning.
The worker should immediately wash the skin when it becomes contaminated.
The worker should wash daily at the end of each work shift, and prior to eating, drinking, smoking, etc..
Work clothing that becomes wet or significantly contaminated should be removed and replaced.
SRP: The scientific literature for the use of contact lenses in industry is conflicting. The benefit or detrimental effects of wearing contact lenses depend not only upon the substance, but also on factors including the form of the substance, characteristics and duration of the exposure, the uses of other eye protection equipment, and the hygiene of the lenses. However, there may be individual substances whose irritating or corrosive properties are such that the wearing of contact lenses would be harmful to the eye. In those specific cases, contact lenses should not be worn. In any event, the usual eye protection equipment should be worn even when contact lenses are in place.
【Protective Equipment and Clothing】
Air-supplied mask in confined areas; plastic gloves; goggles; eye bath and safety shower.
Wear rubber gloves, a face shield, coveralls and a multipurpose gas mask.
Wear appropriate personal protective clothing to prevent skin contact.
Wear appropriate eye protection to prevent eye contact.
Eyewash fountains should be provided in areas where there is any possbility that workers could be exposed to the substance; this is irrespective of the recommendation involving the wearing of eye protection.
【Octanol/Water Partition Coefficient】
log Kow = 2.73 (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

Isooctyl alcohols or isooctanols are ... made by the oxo process in which heptenes are reacted with carbon monoxide and hydrogen in the presence of a catalyst, followed by hydrogenation.
U.S. Production

(1980) 32,000 tonnes
(1986) >1 million to 10 million pounds
(1990) >10 thousand-500 thousand pounds
(1998) >10 thousand-500 thousand pounds

Environmental Fate and Exposure Potential

【Environmental Fate/Exposure Summary】
TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 125(SRC), determined from a water solubility of 640 mg/L(2) and a regression-derived equation(3), indicates that isooctyl alcohol is expected to have high mobility in soil(SRC). Volatilization of isooctyl alcohol from moist soil surfaces is expected to be an important fate process(SRC) given an estimated Henry's Law constant of 9.2X10-5 atm-cu m/mole(SRC), derived from its vapor pressure, 0.344 mm Hg(4), and water solubility(2). Isooctyl alcohol is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(4). Based on analogy to n-octanol isomers, isooctyl alcohol may biodegrade rapidly in acclimated terrestrial environments(SRC).
AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 125(SRC), determined from a water solubility of 640 mg/L(2) and a regression-derived equation(3), indicates that isooctyl alcohol is not expected to adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces is expected(3) based upon an estimated Henry's Law constant of 9.2X10-5 atm-cu m/mole(SRC), derived from its extrapolated vapor pressure, 0.344 mm Hg(4), and water solubility(2). Using this Henry's Law constant and an estimation method(3), volatilization half-lives for a model river and model lake are 14 hours and 7.8 days, respectively(SRC). According to a classification scheme(5), an estimated BCF of 16(SRC), from its water solubility(2) and a regression-derived equation(3), suggests the potential for bioconcentration in aquatic organisms is low(SRC). Based on analogy to n-octanol isomers, isooctyl alcohol may biodegrade rapidly in acclimated aquatic systems(SRC).
ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), isooctyl alcohol, which has an extrapolated vapor pressure of 0.344 mm Hg at 25 deg C(2), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase isooctyl alcohol 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 1.3 days(SRC), calculated from its rate constant of 1.2X10-11 cu cm/molecule-sec at 25 deg C(3).

Supplier Location

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