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3-methyl-4-phenyl-3-buten-2-one
Notes:
Used as a food additive [EAFUS] Flavouring ingredient
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| CAS Number: | 1901-26-4 |  3D/inchi
|
| ECHA EINECS - REACH Pre-Reg: | 217-599-1 | |
| Nikkaji Web: | J112.959G | |
| Beilstein Number: | 0774487 | |
| CoE Number: | 161 | |
| XlogP3: | 2.10 (est) | |
| Molecular Weight: | 160.21584000 | |
| Formula: | C11 H12 O | |
| BioActivity Summary: | listing | |
| NMR Predictor: | Predict (works with chrome or firefox) | |
| CAS Number: | 42968-14-9 |  3D/inchi
|
| FDA UNII: | Z4887E8C9X | |
| Nikkaji Web: | J431.822F | |
| XlogP3: | 2.10 (est) | |
| Molecular Weight: | 160.21584000 | |
| Formula: | C11 H12 O | |
| NMR Predictor: | Predict (works with chrome or firefox) | |
| CAS Number: | 1901-26-4 (Z) |  3D/inchi
|
| Nikkaji Web: | J980.838H | |
| XlogP3: | 2.10 (est) | |
| Molecular Weight: | 160.21584000 | |
| Formula: | C11 H12 O | |
| BioActivity Summary: | listing | |
| NMR Predictor: | Predict (works with chrome or firefox) | |
| EFSA/JECFA Comments: | (30–60%(Z)- isomer and 40–70%(E)- isomer) | |
Category: flavor and fragrance agents
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
| Google Scholar: | Search |
| Google Books: | Search |
| Google Scholar: with word "volatile" | Search |
| Google Scholar: with word "flavor" | Search |
| Google Scholar: with word "odor" | Search |
| Perfumer and Flavorist: | Search |
| Google Patents: | Search |
| US Patents: | Search |
| EU Patents: | Search |
| Pubchem Patents: | Search |
| PubMed: | Search |
| NCBI: | Search |
| 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 3-methyl-4-phenyl-3-buten-2-one |
| 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 Subpart F--Flavoring Agents and Related Substances Sec. 172.515 Synthetic flavoring substances and adjuvants. | |
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 | |
| water, 423.6 mg/L @ 25 °C (est) | |
| Insoluble in: | |
| water | |
Organoleptic Properties:
| Odor Type: camphoreous | |
| fruity berry camphoreous | |
| Odor Description: at 100.00 %. | fruity berry camphor |
| Odor and/or flavor descriptions from others (if found). | |
Cosmetic Information:
| None found |
Suppliers:
| BOC Sciences |
| For experimental / research use only. |
| 3-Methyl-4-phenyl-3-buten-2-one |
| Kingchem Laboratories |
| 3-METHYL 4-PHENYL-3-BUTEN-2-ONE |
| Parchem |
| 3-benzylidene-2-butanone |
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: | |
|
oral-rat LD50 4100 mg/kg SENSE ORGANS AND SPECIAL SENSES: OTHER CHANGES: OLFACTION 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. 96, 1990. | |
| Dermal Toxicity: | |
| Not determined | |
| Inhalation Toxicity: | |
| Not determined | |
Safety in Use Information:
| Category: | flavor and fragrance agents | ||
| IFRA Code of Practice Notification of the 49th Amendment to the IFRA Code of Practice | |||
| 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 | ||
| 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: | - | 2.00000 | |
| beverages(nonalcoholic): | - | 0.59000 | |
| 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: | - | 2.80000 | |
| 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: | - | - | |
| Food categories according to Commission Regulation EC No. 1565/2000 (EC, 2000) in FGE.06 (EFSA, 2002a). According to the Industry the "normal" use is defined as the average of reported usages and "maximum use" is defined as the 95th percentile of reported usages (EFSA, 2002i). | |||
| Note: mg/kg = 0.001/1000 = 0.000001 = 1/1000000 = ppm. | |||
| average usage mg/kg | maximum usage mg/kg | ||
| Dairy products, excluding products of category 02.0 (01.0): | 16.55000 | 19.10000 | |
| 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 | 13.13000 | |
| Chewing gum (05.0): | 16.55000 | 19.10000 | |
| Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): | 12.83000 | 14.23000 | |
| 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 | 10.25000 | |
| 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): | - | - | |
Safety References:
| Flavor & Extract Manufacturers Association (FEMA) reference(s): | |
| The FEMA GRAS assessment of aromatic substituted secondary alcohols, ketones, and related esters used as flavor ingredients. View pdf | |
| 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): | |
| Scientific Opinion on Flavouring Group Evaluation 215 (FGE.215): Seven a,ß-Unsaturated Cinnamyl Ketones from subgroup 3.2 of FGE.19 View page or View pdf | |
| Scientific Opinion on Flavouring Group Evaluation 215 Revision 1 (FGE.215Rev1): seven a,ß-unsaturated cinnamyl ketones from subgroup 3.2 of FGE.19 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): | 1901-26-4 |
| EPA ACToR: | Toxicology Data |
| EPA Substance Registry Services (SRS): | Registry |
| Laboratory Chemical Safety Summary : | 61283 |
| National Institute of Allergy and Infectious Diseases: | Data |
| 3-methyl-4-phenylbut-3-en-2-one | |
| Chemidplus: | 0001901264 |
| (E)-3-methyl-4-phenylbut-3-en-2-one | |
| (Z)-3-methyl-4-phenylbut-3-en-2-one | |
References:
| 3-methyl-4-phenylbut-3-en-2-one | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 1901-26-4 |
| Pubchem (cid): | 61283 |
| Pubchem (sid): | 135017162 |
| (E)-3-methyl-4-phenylbut-3-en-2-one | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 42968-14-9 |
| Pubchem (cid): | 5370646 |
| Pubchem (sid): | 39390848 |
| (Z)-3-methyl-4-phenylbut-3-en-2-one | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 1901-26-4 |
| Pubchem (cid): | 5355902 |
| Pubchem (sid): | 100161 |
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 |
| CHEMBL: | View |
| HMDB (The Human Metabolome Database): | HMDB31567 |
| FooDB: | FDB008183 |
| ChemSpider: | View |
Potential Blenders and core components note
Potential Uses:
| camphor tree bark | FL/FR | |
| herbal | FR | |
| mint | FR |
Occurrence (nature, food, other): note
| not found in nature |
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 |