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cognac heptanone
General Material Information
| Preferred name | cognac heptanone |
| Trivial Name | Isobutyl ketone |
| Short Description | 2,6-dimethyl-4-heptanone |
| Formula | C9 H18 O |
| CAS Number | 108-83-8 |
| Deleted CAS Number | 958635-42-2 |
| FEMA Number | 3537 |
| Flavis Number | 7.122 |
| ECHA Number | 203-620-1 |
| FDA UNII | V52W30H1BU |
| Nikkaji Number | J5.081D |
| Beilstein Number | 1743163 |
| MDL | MFCD00008940 |
| COE Number | 11914 |
| xLogP3-AA | 2.50 (est) |
| NMR Predictor | External link |
| JECFA Food Flavoring | 302 2,6-dimethyl-4-heptanone |
| FDA Patent | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm | 108-83-8 ; DIISOBUTYL KETONE |
| 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
| 2,6-dimethylheptan-4-one | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 108-83-8 |
| Pubchem (cid): | 7958 |
| Pubchem (sid): | 134973328 |
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 |
| FDA Indirect Additives used in Food Contact Substances: | View |
| CHEMBL: | View |
| HMDB (The Human Metabolome Database): | HMDB31417 |
| FooDB: | FDB003494 |
| Export Tariff Code: | 2914.19.0000 |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
| Formulations/Preparations: grade: technical | |
Suppliers
| Eastman Chemical | ECSA Chemicals |
| EMD Millipore | Nagar Haveli Perfumes & Aromatics |
| Penta International | Sigma-Aldrich |
| Silver Fern Chemical | Synerzine |
| TCI AMERICA | Penta International Corporation |
PhysChem Properties
| Material listed in food chemical codex | No |
| Molecular weight | 142.24165344238 |
| Specific gravity | @ 20 °C |
| Pounds per Gallon | 6.706 to 6.748 |
| Refractive Index | 1.411 to 1.416 @ 20 °C |
| Vapor Pressure | 1.65 mmHg @ 25 °C |
| Vapor Density | 4.9 |
| Flash Point TCC Value | 47.78 °C TCC |
| logP (o/w) | 2.56 |
| Solubility | |
| alcohol | Yes |
| water, 2640 mg/L @ 24C (exp) | Yes |
| water | No |
Organoleptic Properties
| Odor Type: Green | |
| green, fruity, metallic, pineapple, banana, ethereal, ketonic, fermented | |
| General comment | At 1.00 % in dipropylene glycol. green fruity metallic pineapple banana |
| Mosciano, Gerard P&F 23, No. 1, 33, (1998) | Green, etherial, fruity, ketonic, metallic, fermented, pineapple and banana |
| Flavor Type: Citrus | |
| cognac, citrus, fruity, pineapple, banana, pear, tropical | |
| Mosciano, Gerard P&F 23, No. 1, 33, (1998) | At 4.00 ppm. Cognac, citrus, fruity, pineapple, banana, pear and tropical nuances |
Occurrences
| (data available) |
Potential Uses
| Applications | |
| Odor purposes | Banana , Cognac , Green , Orange , Passion fruit , Pear , Pineapple , Saffron , Strawberry |
| Flavoring purposes | Tropical |
| Cosmetic purposes | Perfuming agents |
Safety Information
Safety information
| Preferred SDS: View | |
| European information : | |
| Most important hazard(s): | |
| Xi - Irritant | |
| R 10 - Flammable. R 37 - Irritating to respiratory system. S 02 - Keep out of the reach of children. S 23 - Do not breath vapour. 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. | |
| Oral/Parenteral Toxicity: | |
| oral-rat LD50 5750 mg/kg (Smyth et al., 1949) oral-mouse LD50 2800 mg/kg (McOmie & Anderson, 1949a) oral-mouse LD50 1416 mg/kg (RTECS, 1975) oral-mouse LD50 1416 mg/kg Shell Chemical Company. Unpublished Report. Vol. -, Pg. 4, 1961. oral-rat LD50 5750 mg/kg Raw Material Data Handbook, Vol.1: Organic Solvents, 1974. Vol. 1, Pg. 23, 1974. | |
| Dermal Toxicity: | |
| skin-rabbit LD50 16000 mg/kg Raw Material Data Handbook, Vol.1: Organic Solvents, 1974. Vol. 1, Pg. 23, 1974. | |
| Inhalation Toxicity: | |
| inhalation-human TCLo 50 ppm SENSE ORGANS AND SPECIAL SENSES: OTHER: EYE BEHAVIORAL: HEADACHE GASTROINTESTINAL: NAUSEA OR VOMITING Raw Material Data Handbook, Vol.1: Organic Solvents, 1974. Vol. 1, Pg. 23, 1974. inhalation-rat LCLo 2000 ppm/4H Journal of Industrial Hygiene and Toxicology. Vol. 31, Pg. 343, 1949. | |
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 cognac heptanone usage levels up to: | |||
| 1.0000 % in the fragrance concentrate. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 0.18 (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: 11 | |||
| Click here to view publication 11 | |||
| average usual ppm | average maximum ppm | ||
| baked goods: | - | 5.00000 | |
| beverages(nonalcoholic): | - | 0.80000 | |
| beverages(alcoholic): | - | 1.10000 | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | - | - | |
| condiments / relishes: | - | - | |
| confectionery froastings: | - | - | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | - | 2.00000 | |
| fruit ices: | - | - | |
| gelatins / puddings: | - | 1.10000 | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | - | - | |
| 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: | - | 5.00000 | |
| 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 63 (FGE.63): Consideration of aliphatic secondary alcohols, ketones and related esters evaluated by JECFA (59th meeting) structurally related to saturated and unsaturated aliphatic secondary alcohols, ketones and esters of secondary alcohols and saturated linear or branched-chain carboxylic acids evaluated by EFSA in FGE.07 (2005) (Commission Regulation (EC) No 1565/2000 of 18 July 2000) 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 |
| EPI System: View |
| NIOSH International Chemical Safety Cards:search |
| NIOSH Pocket Guide:search |
| Chemical Carcinogenesis Research Information System:Search |
| AIDS Citations:Search |
| Cancer Citations:Search |
| Toxicology Citations:Search |
| EPA Substance Registry Services (TSCA):108-83-8 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :7958 |
| National Institute of Allergy and Infectious Diseases:Data |
| WISER:UN 1157 |
| WGK Germany:1 |
| 2,6-dimethylheptan-4-one |
| Chemidplus:0000108838 |
| EPA/NOAA CAMEO:hazardous materials |
| RTECS:108-83-8 |