| 2D: |  |
|---|---|
| 3D: | |
| CAS Number: | 111-65-9 |
| ECHA EC Number: | 203-892-1 |
| FDA UNII: | X1RV0B2FJV |
| Category: | natural substances and extractives |
| IUPAC Name: | octane |
| InChI : | InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3 |
| Std.InChI: | InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3 |
| InChIKey : | TVMXDCGIABBOFY-UHFFFAOYAY |
| Std.InChIKey: | TVMXDCGIABBOFY-UHFFFAOYSA-N |
| SMILES : | CCCCCCCC |
| MDL: | MFCD00009556 |
| Molar Refractivity : | 39.11 ± 0.3 cm3 (est) |
| Parachor : | 350.4 ± 4.0 cm3 (est) |
| Index of Refraction : | 1.402 ± 0.02 (est) |
| Surface Tension : | 22.6 ± 3.0 dyne/cm (est) |
| Density : | 0.711 ± 0.06 g/cm3 (est) |
| Polarizability : | 15.50 ± 0.5 10-24cm3 (est) |
| Fragrance Demo Formulas | |
| 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 | |
| CosIng: | cosmetic data |
| Cosmetic Uses: | solvents |
| Sigma-Aldrich |
| For experimental / research use only. |
| Octane anhydrous, ≥99% |
| Sigma-Aldrich |
| For experimental / research use only. |
| Octane puriss. p.a., ≥99.0% (GC) |
| 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. | |
| 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. | |||
| 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 |
| 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 |
| (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%. | |
| None Found |
| solvents |
| 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 |
| heptane, methyl- | |
| methylheptane | |
| N- | octane |
