Articles:
| Info: | Volatile Flavor Components in Bogyojosaeng and Suhong Cultivars of Strawberry (Fragaria ananassa Duch.) |
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)
| Fragrance Demo Formulas | ||
| CAS Number: | 111-65-9 |  3D/inchi
|
| Other(deleted CASRN): | 31372-91-5 | |
| 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:
| Google Scholar: | Search |
| Google Books: | Search |
| Google Scholar: with word "volatile" | Search |
| Google Scholar: with word "flavor" | Search |
| Google Scholar: with word "odor" | Search |
| Google Patents: | Search |
| US Patents: | Search |
| EU Patents: | Search |
| Pubchem Patents: | Search |
| PubMed: | Search |
| NCBI: | Search |
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 mmHg @ 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 | |
Organoleptic Properties:
| Odor Description: | gasoline |
| Odor and/or flavor descriptions from others (if found). | |
Cosmetic Information:
| CosIng: | cosmetic data |
| Cosmetic Uses: |
solvents |
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) |
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. | |
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. | |||
Safety References:
| EPI System: | View |
| NIOSH International Chemical Safety Cards: | search |
| NIOSH Pocket Guide: | search |
| AIDS Citations: | Search |
| Cancer Citations: | Search |
| Toxicology Citations: | 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 |
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 |
Other Information:
| (IUPAC): | Atomic Weights of the Elements 2011 (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 |
| Typical G.C. | |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
| Wikipedia: | View |
| Formulations/Preparations: grades: research 99.92%; pure: 99.6%; technical: 98.7%. | |
Potential Blenders and core components note
| None Found | ||
Potential Uses:
| solvents |
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 |
Synonyms:
| heptane, methyl- | |
| methylheptane | |
| N- | octane |