octane
heptane, methyl-
 
Notes:
Found in hop oil Octane is a hydrocarbon and an alkane with the chemical formula C8H18, and the condensed structural formula CH3(CH2)6CH3. Octane has many structural isomers that differ by the amount and location of branching in the carbon chain. (Wikipedia)
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octane (Click)
CAS Number: 111-65-9Picture of molecule
ECHA EINECS - REACH Pre-Reg: 203-892-1
FDA UNII: X1RV0B2FJV
Nikkaji Web: J10.709C
Beilstein Number: 1696875
MDL: MFCD00009556
XlogP3: 3.90 (est)
Molecular Weight: 114.23146000
Formula: C8 H18
NMR Predictor: Predict (works with chrome or firefox)
Category: natural substances and extractives
 
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
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Physical Properties:
Appearance: colorless clear liquid (est)
Assay: 97.00 to 100.00 % 
Food Chemicals Codex Listed: No
Specific Gravity: 0.70300 @  25.00 °C.
Melting Point: -57.00 to  -56.00 °C. @ 760.00 mm Hg
Boiling Point: 125.00 to  126.00 °C. @ 760.00 mm Hg
Boiling Point: 50.00 to  51.00 °C. @ 50.00 mm Hg
Vapor Pressure: 14.157000 mm/Hg @ 25.00 °C. (est)
Vapor Density: 3.9 ( Air = 1 )
Flash Point: 60.00 °F. TCC ( 15.56 °C. )
logP (o/w): 5.180
Soluble in:
 alcohol
 water, 1.152 mg/L @ 25 °C (est)
 water, 0.66 mg/L @ 25 °C (exp)
Insoluble in:
 water
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Organoleptic Properties:
Odor Description:
gasoline
  
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Cosmetic Information:
CosIng: cosmetic data
Cosmetic Uses: solvents
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Suppliers:
Sigma-Aldrich
For experimental / research use only.
Octane anhydrous, ≥99%
Sigma-Aldrich
For experimental / research use only.
Octane puriss. p.a., ≥99.0% (GC)
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Safety Information:
European information :
Most important hazard(s):
Xn N - Harmful, Dangerous for the environment.
R 11 - Highly flammable.
R 38 - Irritating to skin.
R 50/53 - Very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment.
R 65 - Harmful: may cause lung damage if swallowed.
R 67 - Vapours may cause frowsiness and dizziness.
S 02 - Keep out of the reach of children.
S 09 - Keep container in a well-ventilated place.
S 16 - Keep away from sources of ignition - No Smoking.
S 20/21 - When using do not eat, drink or smoke.
S 23 - Do not breath vapour.
S 24/25 - Avoid contact with skin and eyes.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 29 - Do not empty into drains.
S 33 - Take precautionary measures against static discharge.
S 37/39 - Wear suitable gloves and eye/face protection.
S 60 - This material and its container must be disposed of as hazardous waste.
S 61 - Avoid release to the environment. Refer to special instructions/safety data sheet.
S 62 - If swallowed, do not induce vomiting: seek medical advice immediately and show this container or label.
 
Hazards identification
 
Classification of the substance or mixture
GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)
None found.
GHS Label elements, including precautionary statements
 
Pictogram
 
Hazard statement(s)
None found.
Precautionary statement(s)
None found.
Oral/Parenteral Toxicity:
intravenous-mouse LDLo  428 mg/kg
BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)
Acta Pharmacologica et Toxicologica. Vol. 37, Pg. 56, 1975.

Dermal Toxicity:
Not determined
Inhalation Toxicity:
inhalation-rat LC50 118000 mg/m3/4H
Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 32(10), Pg. 23, 1988.

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Safety in Use Information:
Category: natural substances and extractives
Recommendation for octane usage levels up to:
 not for fragrance use.
 
Recommendation for octane flavor usage levels up to:
 not for flavor use.
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Safety References:
EPI System: View
NIOSH International Chemical Safety Cards: search
NIOSH Pocket Guide: search
NLM Hazardous Substances Data Bank: Search
Cancer Citations: Search
Toxicology Citations: Search
Env. Mutagen Info. Center: Search
NLM Developmental and Reproductive Toxicity: Search
EPA Substance Registry Services (TSCA): 111-65-9
EPA ACToR: Toxicology Data
EPA Substance Registry Services (SRS): Registry
Laboratory Chemical Safety Summary : 356
National Institute of Allergy and Infectious Diseases: Data
WISER: UN 1262
WGK Germany: 2
 octane
Chemidplus: 0000111659
EPA/NOAA CAMEO: hazardous materials
RTECS: 111-65-9
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References:
 octane
NIST Chemistry WebBook: Search Inchi
Canada Domestic Sub. List: 111-65-9
Pubchem (cid): 356
Pubchem (sid): 134975184
Flavornet: 111-65-9
Pherobase: View
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Other Information:
(IUPAC): Atomic Weights of the Elements 2009
(IUPAC): Atomic Weights of the Elements 2009 (pdf)
Videos: The Periodic Table of Videos
tgsc: Atomic Weights use for this web site
(IUPAC): Periodic Table of the Elements
CHEBI: View
CHEMBL: View
Golm Metabolome Database: Search
Metabolomics Database: Search
UM BBD: Search
KEGG (GenomeNet): C01387
HMDB (The Human Metabolome Database): HMDB01485
FooDB: FDB000758
Export Tariff Code: 2901.10.5000
Haz-Map: View
VCF-Online: VCF Volatile Compounds in Food
ChemSpider: View
Wikipedia: View
RSC Learn Chemistry: View
Formulations/Preparations:
grades: research 99.92%; pure: 99.6%; technical: 98.7%.
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Potential Blenders and core components note
 
None Found
 
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Potential Uses:
 solvents 
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Occurrence (nature, food, other): note
 cassie absolute @ 0.04%
Data  GC  Search Trop  Picture
 dill weed oil reunion @ trace%
Data  GC  Search Trop  Picture
 ginger rhizome
Search Trop  Picture
 ginger rhizome oil
Search Trop  Picture
 guava fruit
Search Trop  Picture
 pepper bell pepper fruit
Search Trop  Picture
 pittosporum spp. fruit oil malaysia @ 0.10%
Data  GC  Search Trop  Picture
 witch hazel leaf oil @ 0.59%
Data  GC  Search Trop  Picture
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Synonyms:
 heptane, methyl-
 methylheptane
N-octane
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