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3-benzyl-4-heptanone
General Material Information
| Preferred name | 3-benzyl-4-heptanone |
| Trivial Name | 3-(Phenylmethyl)-4-heptanone |
| Short Description | 3-(phenylmethyl)-4-heptanone |
| Formula | C14 H20 O |
| CAS Number | 7492-37-7 |
| FEMA Number | 2146 |
| Flavis Number | 7.07 |
| ECHA Number | 231-317-4 |
| FDA UNII | 64UYT55005 |
| Nikkaji Number | J71.684G |
| Beilstein Number | 2262221 |
| MDL | MFCD01210430 |
| COE Number | 2140 |
| xLogP3-AA | 3.60 (est) |
| NMR Predictor | External link |
| JECFA Food Flavoring | 830 3-benzyl-4-heptanone |
| FDA Patent | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm | 7492-37-7 ; 3-BENZYL-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 |
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 |
| HMDB (The Human Metabolome Database): | HMDB41482 |
| FooDB: | FDB021445 |
| ChemSpider: | View |
| Wikipedia: | View |
Suppliers
| Alfrebro | BOC Sciences |
| Parchem | Penta International |
| Synerzine | Alfrebro LLC/ Archer Daniels Midland Company |
| Penta International Corporation |
PhysChem Properties
| Material listed in food chemical codex | No |
| Molecular weight | 204.31260681152 |
| Specific gravity | @ 25 °C |
| Pounds per Gallon | 7.747 to 7.797 |
| Refractive Index | 1.49 to 1.495 @ 20 °C |
| Boiling Point | 158 to 160°C @ 10 mm Hg |
| Vapor Pressure | 0.002 mmHg @ 25 °C |
| Flash Point TCC Value | 107.9 °C TCC |
| logP (o/w) | 3.845 est |
| Shelf life | 12 months (or longer if stored properly.) |
| Storage notes | Store in cool, dry place in tightly sealed containers, protected from heat and light. |
| Solubility | |
| alcohol | Yes |
| water, 21.23 mg/L @ 25 °C (est) | Yes |
| water | No |
Organoleptic Properties
| Odor Type: Fruity | |
| fruity, berry, fruit dried fruit, herbal, aldehydic, minty, plum, raisin, fig, woody | |
| Odor strength | medium |
| Substantivity | 133 hour(s) at 100.00 % |
| Luebke, William tgsc, (2021) | At 100.00 %. fruity berry dried fruit herbal aldehydic minty plum raisin fig woody |
| Mosciano, Gerard P&F 17, No. 4, 33, (1992) | Fruity, berry, woody with a herbal and minty nuance |
| Flavor Type: Fruity | |
| fruity, waxy, foliage, floral, fruit dried fruit, minty, berry, raisin, cocoa | |
| Luebke, William tgsc, (2021) | Fruity waxy foliage floral dried fruit minty berry raisin cocoa |
| Mosciano, Gerard P&F 17, No. 4, 33, (1992) | At 50.00 ppm. Fruity, waxy, slight floral |
Safety Information
Safety information
| 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: | |
| gavage-rat LD50 [sex: M,F] 4400 mg/kg (Burdock & Ford, 1990d) gavage-rat LD50 [sex: M,F] 4441 mg/kg (Reagan & Becci, 1984c) oral-rat LD50 4400 mg/kg SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE SKIN AND APPENDAGES (SKIN): HAIR: OTHER GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS Acute Toxicity Data. Journal of the American College of Toxicology, Part B. Vol. 1, Pg. 2, 1990. | |
| Dermal Toxicity: | |
| Not determined | |
| Inhalation Toxicity: | |
| Not determined | |
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 3-benzyl-4-heptanone usage levels up to: | |||
| 2.0000 % in the fragrance concentrate. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 0.05 (μg/capita/day) | ||
| Maximised Survey-derived Daily Intakes (MSDI-USA): | 1.00 (μg/capita/day) | ||
| Threshold of Concern: | 540 (μg/person/day) | ||
| Structure Class: | II | ||
| 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: | - | 11.00000 | |
| beverages(nonalcoholic): | - | 1.20000 | |
| beverages(alcoholic): | - | - | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | - | - | |
| condiments / relishes: | - | - | |
| confectionery froastings: | - | - | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | - | 4.60000 | |
| fruit ices: | - | 4.60000 | |
| gelatins / puddings: | - | - | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | - | 11.00000 | |
| 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 16 (FGE.16): Aromatic ketones from chemical group 21 (Commission Regulation (EC) No 1565/2000 of 18 July 2000) View page or View pdf |
| Flavouring Group Evaluation 16, Revision 1 (FGE.16Rev1)[1]: Aromatic ketones from chemical group 21- Opinion of the Scientific Panel on Food Additives, Flavourings, Processing Aids and Materials in Contact with Food View page or View pdf |
| Flavouring Group Evaluation 69, (FGE.69)[1] - Consideration of aromatic substituted secondary alcohols, ketones and related esters evaluated by JECFA (57th meeting) structurally related to aromatic ketones from chemical group 21 evaluated by EFSA in FGE.16 (2006) - Opinion of the Scientific Panel on Food Additives, Flavourings, Processing Aids and Materials in Contact with Food View page or View pdf |
| Flavouring Group Evaluation 16, Revision 2 (FGE.16Rev2): Aromatic ketones from chemical group 21 View page or View pdf |
| Scientific Opinion on Flavouring Group Evaluation 96 (FGE.96): Consideration of 88 flavouring substances considered by EFSA for which EU production volumes / anticipated production volumes have been submitted on request by DG SANCO. Addendum to FGE. 51, 52, 53, 54, 56, 58, 61, 62, 63, 64, 68, 69, 70, 71, 73, 76, 77, 79, 80, 83, 84, 85 and 87. View page or View pdf |
| Scientific Opinion on Flavouring Group Evaluation 69, Revision 1 (FGE.69Rev1): consideration of aromatic substituted secondary alcohols, ketones and related esters evaluated by JECFA (57th meeting), structurally related to aromatic ketones from chemical group 21 evaluated by EFSA in FGE.16Rev2 View page or View pdf |
| EPI System: View |
| AIDS Citations:Search |
| Cancer Citations:Search |
| Toxicology Citations:Search |
| EPA Substance Registry Services (TSCA):7492-37-7 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :5463905 |
| National Institute of Allergy and Infectious Diseases:Data |
| 3-benzylheptan-4-one |
| Chemidplus:0007492377 |