3-benzylidene-2-butanone
3-methyl-4-phenyl-3-buten-2-one
Identification
| Name | 3-benzylidene-2-butanone |
| IUPAC | (Z)-3-methyl-4-phenylbut-3-en-2-one |
| EINECS | 217-599-1 |
| FDA UNII | Search |
| Molecular Formula | C11 H12 O |
| Molecular Weight | 160.21584000 |
| Nikkaji Number | J980.838H |
| Beilstein | 0774487 |
| CoE Number | 161 |
| XlogP3 | 2.10 (est) |
Regulatory
| JECFA Food Flavoring | 821 3-methyl-4-phenyl-3-buten-2-one |
| DG SANTE Food Flavourings | 07.027 3-methyl-4-phenylbut-3-en-2-one |
| FEMA Number | 2734 |
| FDA | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm (SATF) | 1901-26-4 ; 3-METHYL-4-PHENYL-3-BUTENE-2-ONE |
| FDA Regulation | FDA PART 172 -- FOOD ADDITIVES PERMITTED FOR DIRECT ADDITION TO FOOD FOR HUMAN CONSUMPTION |
Physical Properties
| Appearance | colorless to pale yellow crystalline solid (est) |
| Assay | 97.00 to 100.00 |
| Food Chemicals Codex Listed | No |
| Specific Gravity | 1.00720 @ 40.20 °C. |
| Refractive Index | 1.57200 @ 40.20 °C. |
| Melting Point | 38.00 to 40.00 °C. @ 760.00 mm Hg |
| Boiling Point | 124.00 to 125.00 °C. @ 10.00 mm Hg |
| Vapor Pressure | 0.007000 mmHg @ 25.00 °C. (est) |
| Flash Point | 205.00 °F. TCC ( 96.11 °C. ) |
| logP (o/w) | 2.514 (est) |
| Soluble in | alcohol |
| Insoluble in | water |
Organoleptic Properties
| Odor Description | at 100.00 %. |
Safety Information
| Oral/Parenteral Toxicity | oral-rat LD50 4100 mg/kg |
| Dermal Toxicity | Not determined |
| Inhalation Toxicity | Not determined |
GHS Classification
['GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)', 'GHS Label elements, including precautionary statements']
Safety in Use
| Category | flavor and fragrance agents |
| RIFM Fragrance Material Safety Assessment | Search |
| Recommendation for 3-benzylidene-2-butanone usage levels up to | 0.5000 % in the fragrance concentrate. |
| Maximised Survey-derived Daily Intakes (MSDI-EU) | 0.012 (μg/capita/day) |
| Maximised Survey-derived Daily Intakes (MSDI-USA) | 0.10 (μg/capita/day) |
| Modified Theoretical Added Maximum Daily Intake (mTAMDI) | 5000 (μg/person/day) |
| Threshold of Concern | 1800 (μg/person/day) |
| Structure Class | I |
| baked goods | - |
| beverages(nonalcoholic) | - |
| beverages(alcoholic) | - |
| breakfast cereal | - |
| cheese | - |
| chewing gum | - |
| condiments / relishes | - |
| confectionery froastings | - |
| egg products | - |
| fats / oils | - |
| fish products | - |
| frozen dairy | - |
| fruit ices | - |
| gelatins / puddings | - |
| 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 | - |
| soups | - |
| sugar substitutes | - |
| sweet sauces | - |
| Dairy products, excluding products of category 02.0 (01.0) | 16.55000 |
| Fats and oils, and fat emulsions (type water-in-oil) (02.0) | - |
| Edible ices, including sherbet and sorbet (03.0) | - |
| Processed fruit (04.1) | - |
| Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2) | - |
| Confectionery (05.0) | 11.90000 |
| Chewing gum (05.3) | 16.55000 |
| Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0) | 12.83000 |
| Bakery wares (07.0) | - |
| Meat and meat products, including poultry and game (08.0) | - |
| Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0) | - |
| Eggs and egg products (10.0) | - |
| Sweeteners, including honey (11.0) | - |
| Salts, spices, soups, sauces, salads, protein products, etc. (12.0) | - |
| Foodstuffs intended for particular nutritional uses (13.0) | - |
| Non-alcoholic ("soft") beverages, excl. dairy products (14.1) | 7.63000 |
| Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2) | - |
| Ready-to-eat savouries (15.0) | - |
| Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0) | - |
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Potential Uses
Natural Occurrence
Synonyms
benzylidene methyl acetone
benzylidene methyl ethyl ketone
3-
buten-2-one, 3-methyl-4-phenyl-
methyl alpha-methyl styryl ketone
methyl benzylidene acetone
1-
methyl-1-benzylidene acetone
3-
methyl-4-phenyl-3-buten-2-one
3-
methyl-4-phenylbut-3-en-2-one
alpha-
methyl-alpha-benzal acetone
4-
phenyl-3-methyl-3-buten-2-one
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