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4-heptanone
General Material Information
| Preferred name | 4-heptanone |
| Trivial Name | 4-Heptanone |
| Short Description | propyl ketone |
| Formula | C7 H14 O |
| CAS Number | 123-19-3 |
| FEMA Number | 2546 |
| Flavis Number | 7.058 |
| ECHA Number | 204-608-9 |
| FDA UNII | 9BN582JQ61 |
| Nikkaji Number | J43.327F |
| Beilstein Number | 1699049 |
| MDL | MFCD00009403 |
| COE Number | 2034 |
| xLogP3-AA | 1.60 (est) |
| NMR Predictor | External link |
| JECFA Food Flavoring | 287 4-heptanone |
| FDA Patent | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm | 123-19-3 ; 4-HEPTANONE |
| 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
| heptan-4-one | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 123-19-3 |
| Pubchem (cid): | 31246 |
| Pubchem (sid): | 134974385 |
| Publications by US Patents | |
| 3,952,024 - Furfurylthioacetone | |
| Certain 2,5-dimethyl-3-thiopyrazines | |
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 |
| HMDB (The Human Metabolome Database): | HMDB04814 |
| FooDB: | FDB008059 |
| Export Tariff Code: | 2914.10 |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
| Wikipedia: | View |
| Formulations/Preparations: grade: technical | |
Suppliers
PhysChem Properties
| Material listed in food chemical codex | No |
| Molecular weight | 114.1877822876 |
| Specific gravity | @ 25 °C |
| Pounds per Gallon | 6.599 to 6.931 |
| Refractive Index | 1.403 to 1.411 @ 20 °C |
| Boiling Point | 144 to 145°C @ 760 mm Hg |
| Vapor Pressure | 5.197 mmHg @ 25 °C |
| Vapor Density | 3.93 |
| Flash Point TCC Value | 48.89 °C TCC |
| logP (o/w) | 1.996 est |
| Solubility | |
| alcohol | Yes |
| water, 3511 mg/L @ 25 °C (est) | Yes |
| water, 3200 mg/L @ 25 °C (exp) | Yes |
| water | No |
Organoleptic Properties
| Odor Type: Fruity | |
| fruity, cheesy, sweet, cognac, pineapple, tutti frutti | |
| General comment | At 10.00 % in dipropylene glycol. fruity cheese sweet cognac pineapple |
| Mosciano, Gerard P&F 23, No. 1, 33, (1998) | Diffusive, fruity, cheesy, sweet, tutti-frutti, cognac and pineapple nuances |
| Flavor Type: Fruity | |
| fruity, cheesy, ketonic | |
| General comment | Fruity |
| Mosciano, Gerard P&F 23, No. 1, 33, (1998) | At 4.00 ppm. Fruity, diffusive, cheesy and ketonic |
Occurrences
| (data available) |
Potential Uses
| Applications | |
| Odor purposes | Apple , Banana , Coffee , Cognac , Fruit , Papaya , Peanut , Pear , Pineapple , Tobacco |
| Flavoring purposes | Tropical |
| Cosmetic purposes | Perfuming agents |
Safety Information
Safety information
| Preferred SDS: View | |
| European information : | |
| Most important hazard(s): | |
| Xn - Harmful. | |
| R 10 - Flammable. R 20 - Harmful by inhalation. S 02 - Keep out of the reach of children. S 16 - Keep away from sources of ignition - No Smoking. 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 37/39 - Wear suitable 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 3049 mg/kg (Carpenter et al., 1974) intravenous-mouse LDLo 271 mg/kg BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) Acta Pharmacologica et Toxicologica. Vol. 37, Pg. 56, 1975. oral-rat LD50 3730 ul/kg Toxicology and Applied Pharmacology. Vol. 28, Pg. 313, 1974. | |
| Dermal Toxicity: | |
| skin-rabbit LD50 5660 ul/kg Toxicology and Applied Pharmacology. Vol. 28, Pg. 313, 1974. | |
| Inhalation Toxicity: | |
| inhalation-rat LC50 2690 ppm/6H BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: SLEEP LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION "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. 4764, 1982. | |
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 4-heptanone usage levels up to: | |||
| 1.0000 % in the fragrance concentrate. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 1.90 (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: | - | 27.00000 | |
| beverages(nonalcoholic): | - | 7.80000 | |
| beverages(alcoholic): | - | - | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | - | - | |
| condiments / relishes: | - | - | |
| confectionery froastings: | - | - | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | - | 11.00000 | |
| fruit ices: | - | 11.00000 | |
| gelatins / puddings: | 0.60000 | 8.00000 | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | - | 19.00000 | |
| 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 |
| 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):123-19-3 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :31246 |
| National Institute of Allergy and Infectious Diseases:Data |
| WISER:UN 2710 |
| WGK Germany:2 |
| heptan-4-one |
| Chemidplus:0000123193 |
| EPA/NOAA CAMEO:hazardous materials |
| RTECS:123-19-3 |