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2-octanone
General Material Information
| Preferred name | 2-octanone |
| Trivial Name | 2-Octanone |
| Short Description | methyl hexyl ketone |
| Formula | C8 H16 O |
| CAS Number | 111-13-7 |
| FEMA Number | 2802 |
| Flavis Number | 7.019 |
| ECHA Number | 203-837-1 |
| FDA UNII | J2G84H29AF |
| Nikkaji Number | J1.984D |
| Beilstein Number | 0635843 |
| MDL | MFCD00009540 |
| COE Number | 153 |
| Bio Activity Summary | External link |
| NMR Predictor | External link |
| JECFA Food Flavoring | 288 2-octanone |
| FDA Patent | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm | 111-13-7 ; 2-OCTANONE |
| Synonyms |
|
US / EU / FDA / JECFA / FEMA / Scholar / Patents
| Google Scholar | Start search |
| Google Books | Start search |
| Google Patents | Start search |
| Perfumer & Flavorists | Start search |
| EU Patents | Start search |
| PubMeb | Start search |
| NCBI | Start search |
Literature & References
| octan-2-one | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 111-13-7 |
| Pubchem (cid): | 8093 |
| Pubchem (sid): | 134974863 |
| Flavornet: | 111-13-7 |
| 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 |
| FDA Substances Added to Food (formerly EAFUS): | View |
| CHEBI: | View |
| CHEMBL: | View |
| HMDB (The Human Metabolome Database): | HMDB31294 |
| FooDB: | FDB003344 |
| Export Tariff Code: | 2902.20.0000 |
| Typical G.C. | |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
| Formulations/Preparations: assay: 98% minimum | |
Suppliers
PhysChem Properties
| Material listed in food chemical codex | Yes |
| Molecular weight | 128.21472167969 |
| Specific gravity | @ 25 °C |
| Pounds per Gallon | 6.782 to 6.798 |
| Refractive Index | 1.414 to 1.417 @ 20 °C |
| Melting Point | -16 to -15°C @ 760 mm Hg |
| Boiling Point | 173 to 175°C @ 760 mm Hg |
| Boiling Point | 94 to 95°C @ 50 mm Hg |
| Acid Value | 1 max KOH/g |
| Vapor Pressure | 1.725 mmHg @ 25 °C |
| Vapor Density | 4.4 |
| Flash Point TCC Value | 62.78 °C TCC |
| logP (o/w) | 2.37 |
| Solubility | |
| alcohol | Yes |
| water, 900 mg/L @ 20 °C (exp) | Yes |
Organoleptic Properties
| Odor Type: Earthy | |
| earthy, weedy, natural, woody, herbal, musty, ketonic, cheesy bleu cheese, cheesy parmesan cheese, dairy | |
| Odor strength | medium , recommend smelling in a 10.00 % solution or less |
| Substantivity | > 4 hour(s) at 100.00 % |
| General comment | At 10.00 % in dipropylene glycol. earthy weedy natural woody herbal |
| Mosciano, Gerard P&F 21, No. 1, 33, (1996) | Musty, ketonic, bleu and parmesan cheese-like with earthy and dairy nuances |
| Flavor Type: Dairy | |
| dairy, waxy, cheesy, woody, mushroom, yeasty | |
| Mosciano, Gerard P&F 21, No. 1, 33, (1996) | At 10.00 ppm. Dairy, waxy, cheese, woody, mushroom and yeast |
| Adds ketonic notes for a variety of cheese flavors, unroasted nuts especially hazelnut and cashews. | Ketonic, fermented notes |
| General comment | Cheesy, sharp, ketonic (waxy note) |
| 2-OCTANONE adds nice fruity, blue and parmesan cheese-like notes with mushroom and dairy nuances to dairy, fruit and cooked meat flavors. | Intense blue cheese, fruity, mushroom and green notes |
Occurrences
| (data available) |
Potential Uses
| Applications | |
| Odor purposes | Apple , Apricot , Banana , Caraway seed , Citrus , Coconut , Fern , Floral , Fungus , Hay new mown hay , Lavender , Lilac , Peach , Plum , Reseda |
| Flavoring purposes | Beer , Caraway seed , Cheese blue cheese , Cheese cheddar cheese , Milk |
| Cosmetic purposes | Perfuming agents |
Safety Information
Safety information
| Preferred SDS: View | |
| European information : | |
| Most important hazard(s): | |
| Xn - Harmful. | |
| R 21 - Harmful in contact with skin. R 36/37/38 - Irritating to eyes, respiratory system, and skin. S 02 - Keep out of the reach of children. S 20/21 - When using do not eat, drink or smoke. 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 36/37/39 - Wear suitable clothing, gloves and eye/face protection. | |
| 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. | |
| Human Experience: | |
| 4 % solution: no irritation or sensitization. | |
| Oral/Parenteral Toxicity: | |
| oral-rat LD50 > 5000 mg/kg (Katz et al., 1980) oral-mouse LD50 [sex: M] 3823 mg/kg (Tanii et al., 1986) oral-mouse LD50 3870 mg/kg (Tanii et al., 1986) intraperitoneal-mouse LD50 800 mg/kg "Patty's Industrial Hygiene and Toxicology," 3rd rev. ed., Clayton, G.D., and F.E. Clayton, eds., New York, John Wiley & Sons, Inc., 1978-82. Vol. 3 originally pub. in 1979; pub. as 2n rev. ed. in 1985.Vol. 2C, Pg. 4765, 1982. oral-mouse LD50 3824 mg/kg Toxicology Letters. Vol. 30, Pg. 13, 1986. unreported-mouse LD50 1600 mg/kg Journal of Medicinal Chemistry. Vol. 19, Pg. 1257, 1976. intraperitoneal-rat LD50 800 mg/kg "Patty's Industrial Hygiene and Toxicology," 3rd rev. ed., Clayton, G.D., and F.E. Clayton, eds., New York, John Wiley & Sons, Inc., 1978-82. Vol. 3 originally pub. in 1979; pub. as 2n rev. ed. in 1985.Vol. 2C, Pg. 4765, 1982. oral-rat LD50 3089 mg/kg Kodak Company Reports. Vol. #901875 | |
| Dermal Toxicity: | |
| skin-rabbit LD50 1337 mg/kg Kodak Company Reports. Vol. #901875 | |
| Inhalation Toxicity: | |
| inhalation-rat LC50 2132 ppm/6hours KODAK* #901875 inhalation-rat LC50 > 2132 ppm/6H Kodak Company Reports. Vol. #901875 | |
Safety in use information
| Category: | |||
| flavor and fragrance agents | |||
| RIFM Fragrance Material Safety Assessment: Search | |||
| IFRA Code of Practice Notification of the 49th Amendment to the IFRA Code of Practice | |||
| Recommendation for 2-octanone usage levels up to: | |||
| 4.0000 % in the fragrance concentrate. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 93.00 (μg/capita/day) | ||
| Use levels for FEMA GRAS flavoring substances on which the FEMA Expert Panel based its judgments that the substances are generally recognized as safe (GRAS). | |||
| The Expert Panel also publishes separate extensive reviews of scientific information on all FEMA GRAS flavoring substances and can be found at FEMA Flavor Ingredient Library | |||
| publication number: 3 | |||
| Click here to view publication 3 | |||
| average usual ppm | average maximum ppm | ||
| baked goods: | 0.40000 | 4.00000 | |
| beverages(nonalcoholic): | 0.10000 | 1.00000 | |
| beverages(alcoholic): | - | - | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | - | - | |
| condiments / relishes: | - | - | |
| confectionery froastings: | - | - | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | 0.20000 | 1.00000 | |
| fruit ices: | 0.20000 | 1.00000 | |
| gelatins / puddings: | - | - | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | 0.40000 | 4.00000 | |
| imitation dairy: | - | - | |
| instant coffee / tea: | - | - | |
| jams / jellies: | - | - | |
| meat products: | - | - | |
| milk products: | - | - | |
| nut products: | - | - | |
| other grains: | - | - | |
| poultry: | - | - | |
| processed fruits: | - | - | |
| processed vegetables: | - | - | |
| reconstituted vegetables: | - | - | |
| seasonings / flavors: | - | - | |
| snack foods: | - | - | |
| soft candy: | - | - | |
| soups: | - | - | |
| sugar substitutes: | - | - | |
| sweet sauces: | - | - | |
Safety references
| European Food Safety Athority(EFSA):Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies... |
| European Food Safety Authority (EFSA) reference(s): |
| Opinion of the Scientific Panel on food additives, flavourings, processing aids and materials in contact with food (AFC) related to Flavouring Group Evaluation 7 (FGE.07): Saturated and unsaturated aliphatic secondary alcohols, ketones and esters of secondary alcohols and saturated linear or branched-chain carboxylic acids from chemical group 5 View page or View pdf |
| Flavouring Group Evaluation 7, Revision 1 (FGE.07Rev1): Saturated and unsaturated aliphatic secondary alcohols, ketones and esters of secondary alcohols and saturated linear or branched-chain carboxylic acids from chemical group 5 (Commission Regulation (EC) No 1565/2000 of 18 July 2000) - Scientific opinion of the Panel on Food Additives, Flavourings, Processing Aids and Materials in contact with Food (AFC) on a request from the Commission View page or View pdf |
| Flavouring Group Evaluation 7, Revision 2 (FGE.07Rev2) : Saturated and unsaturated aliphatic secondary alcohols, ketones and esters of secondary alcohols and saturated linear or branched-chain carboxylic acids from chemical group 5 View page or View pdf |
| Safety and efficacy of saturated and unsaturated aliphatic secondary alcohols, ketones and esters with esters containing secondary alcohols belonging to chemical group 5 when used as flavourings for all animal species View page or View pdf |
| EPI System: View |
| AIDS Citations:Search |
| Cancer Citations:Search |
| Toxicology Citations:Search |
| EPA Substance Registry Services (TSCA):111-13-7 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :8093 |
| National Institute of Allergy and Infectious Diseases:Data |
| WISER:UN 1224 |
| WGK Germany:1 |
| octan-2-one |
| Chemidplus:0000111137 |
| RTECS:RH1484000 for cas# 111-13-7 |