| Preferred name | spicy acetoacetate |
| Trivial Name | ethyl 3-oxo-2-(phenylmethyl)butanoate |
| Short Description | ethyl 2-acetyl-3-phenylpropionate |
| Formula | C13 H16 O3 |
| CAS Number | 620-79-1 |
| CAS Number | 620-79-1 (R) |
| CAS Number | 620-79-1 (S) |
| FEMA Number | 2416 |
| Flavis Number | 9.501 |
| ECHA Number | 210-651-4 |
| FDA UNII | 7K3AI5O6H2 |
| Nikkaji Number | J6.826H |
| MDL | MFCD00009156 |
| COE Number | 2241 |
| NMR Predictor | External link |
| JECFA Food Flavoring | 835 ethyl 2-acetyl-3-phenylpropionate |
| FDA Patent | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm | 620-79-1 ; ETHYL 2-ACETYL-3-PHENYLPROPIONATE |
| Synonyms |
|
| 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 |
| (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): | HMDB40424 |
| FooDB: | FDB020157 |
| Export Tariff Code: | 2918.30.3000 |
| ChemSpider: | View |
| Material listed in food chemical codex | No |
| Molecular weight | 220.26812744141 |
| Specific gravity | @ 20 °C |
| Pounds per Gallon | 8.606 to 8.639 |
| Refractive Index | 1.498 to 1.502 @ 20 °C |
| Acid Value | 2 max KOH/g |
| Vapor Pressure | 0.005 mmHg @ 25 °C |
| Flash Point TCC Value | 110 °C TCC |
| logP (o/w) | 2.52 |
| Solubility | |
| alcohol | Yes |
| water, 241.7 mg/L @ 25 °C (est) | Yes |
| water | No |
| Odor Type: Spicy | |
| sweet, fruity, floral, spicy, balsamic, tropical, berry, davana, fruit tropical fruit, musty, vanilla | |
| Luebke, William tgsc, (2017) | At 100.00 %. sweet fruity floral spicy balsamic tropical berry davana tropical fruit |
| Mosciano, Gerard P&F 22, No. 4, 75, (1997) | Sweet, musty, spicy, floral, fruity and vanilla with a slight berry nuance |
| Flavor Type: Spicy | |
| sweet, spicy, balsamic, cinnamon, peppery, cinnamyl, sappy, nut skin, caramellic, musty | |
| Luebke, William tgsc, (2017) | Sweet spicy balsamic cinnamon peppery cinnamyl sappy nut skin caramellic |
| Mosciano, Gerard P&F 22, No. 4, 75, (1997) | At 12.00 ppm. Spicy, musty and cinnamon-like with a caramellic undernote |
| Applications | |
| Odor purposes | Cinnamon, Floral, Fruit, Vanilla |
| Flavoring purposes | Caramel |
| Preferred SDS: View | |
| European information : | |
| Most important hazard(s): | |
| Xi - Irritant | |
| R 36/38 - Irritating to skin and eyes. S 02 - Keep out of the reach of children. 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: | |
| Not determined | |
| Dermal Toxicity: | |
| Not determined | |
| Inhalation Toxicity: | |
| Not determined | |
| 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 spicy acetoacetate usage levels up to: | |||
| 3.0000 % in the fragrance concentrate. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 0.37 (μg/capita/day) | ||
| Maximised Survey-derived Daily Intakes (MSDI-USA): | 0.40 (μg/capita/day) | ||
| Threshold of Concern: | 1800 (μg/person/day) | ||
| Structure Class: | I | ||
| 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: | - | - | |
| beverages(nonalcoholic): | 0.10000 | 5.00000 | |
| beverages(alcoholic): | - | - | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | - | - | |
| condiments / relishes: | - | - | |
| confectionery froastings: | - | - | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | - | 2.00000 | |
| fruit ices: | - | 2.00000 | |
| gelatins / puddings: | - | - | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | - | 7.00000 | |
| 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: | - | - | |
| 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 ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :246929 |
| National Institute of Allergy and Infectious Diseases:Data |
| WGK Germany:3 |
| ethyl 3-oxo-2-(phenylmethyl)butanoate |
| Chemidplus:0000620791 |
| ethyl (2R)-3-oxo-2-(phenylmethyl)butanoate |
| ethyl (2S)-3-oxo-2-(phenylmethyl)butanoate |