3-benzylidene-2-butanone
3-methyl-4-phenyl-3-buten-2-one

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  1901-26-4 3-Methyl-4-phenyl-3-buten-2-one

Name: 3-methyl-4-phenylbut-3-en-2-one CAS Number: 1901-26-4 3D/inchi ECHA EINECS - REACH Pre-Reg: 217-599-1 FDA UNII: Search 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, Edge or firefox) Name: (E)-3-methyl-4-phenylbut-3-en-2-one 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, Edge or firefox) Name: (Z)-3-methyl-4-phenylbut-3-en-2-one CAS Number: 1901-26-4 (Z) 3D/inchi FDA UNII: Search 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, Edge 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 RIFM Fragrance Material Safety Assessment: Search 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 (05.3): 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: 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 Chemidplus:0042968149 (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 For Odor No odor group found for these (E)-5- nonen-2-one FL/FR acidic acidic 2- ethyl butyric acid FL/FR 2- methyl-2-pentenoic acid FL/FR alliaceous methyl furfuryl disulfide FL/FR amber ambrette seed absolute FL/FR anisic para- anisyl propanal FR balsamic conifer acetate FR ethyl cinnamate FL/FR fir balsam absolute FR methyl (E)-cinnamate FL/FR methyl cinnamate FL/FR pine needle absolute FL/FR berry blackberry infusions FL/FR blackberry specialty FR blueberry fragrance FR blueberry infusions FL/FR black currant fragrance FR currant fragrance FR black currant infusions FL/FR gooseberry fragrance FR huckleberry fragrance FR methyl beta-ionyl acetate FR raspberry essence FL/FR raspberry fragrance FR black raspberry fragrance FR raspberry infusions FL/FR raspberry ketone FL/FR raspberry ketone acetate FL/FR raspberry ketone methyl ether FL/FR rubus fruticosus fruit extract FL/FR camphoreous alpha- campholenic alcohol FL/FR beta-homo cyclocitral FL/FR caramellic ethyl maltol FL/FR maltyl isobutyrate FL/FR maltyl propionate FL/FR strawberry furanone FL/FR earthy 3- octen-2-one FL/FR ethereal methyl ethyl ketone FL/FR propyl formate FL/FR fermented valeraldehyde FL/FR floral cyclohexyl ethyl acetate FL/FR beta- damascenone FL/FR alpha- damascone FL/FR dihydro-alpha-ionone FL/FR ethyl ortho-anisate FL/FR heliotropyl acetate FL/FR heliotropyl acetone FL/FR hyacinth ether FR beta- ionone FL/FR beta- ionyl acetate FL/FR nerolin fragarol FL/FR orris rhizome resinoid (iris pallida) FL/FR phenethyl butyrate FL/FR phenethyl pivalate FL/FR rose carboxylate FR tetrahydroionyl acetate FR fruity acetyl methyl anthranilate FL/FR allyl benzoate FR iso amyl 2-methyl butyrate FL/FR artemisia pallens herb oil FL/FR benzyl butyrate FL/FR 3- benzyl-4-heptanone FL/FR berry hexanoate FR berry pentadienoate FL/FR bisabolene FL/FR blueberry essence FL/FR boysenberry essence FL/FR iso butyl anthranilate FL/FR butyl anthranilate FL/FR iso butyl butyrate FL/FR butyl hexanoate FL/FR iso butyl isovalerate FL/FR butyl valerate FL/FR iso butyl-3-(methyl thio) butyrate FL/FR red currant essence FL/FR black currant essence FL/FR cyclohexyl isovalerate FL/FR dihydroactinidolide FL/FR etaspirene FR ethyl (R)-2-hydroxy-4-methyl pentanoate FR ethyl (S)-2-hydroxy-4-methyl pentanoate FR ethyl 2-hydroxy-3-methyl valerate FL/FR ethyl levulinate FL/FR ethyl methyl-para-tolyl glycidate FL/FR ethyl valerate FL/FR filbert hexenone FL/FR fruit specialty FR fruity ketal FL/FR geranyl butyrate FL/FR geranyl isovalerate FL/FR heliotropyl isobutyrate FL/FR hexyl isovalerate FL/FR beta- ionone epoxide FL/FR leather propionate FR maltyl butyrate FL/FR methyl 2-methyl valerate FL/FR methyl beta-ionol FR 2- methyl butyl 2-methyl butyrate FL/FR methyl heptanoate FL/FR methyl propionate FL/FR neryl isobutyrate FL/FR 3- nonen-2-one FL/FR octyl propionate FL/FR osmanthus flower absolute FL/FR 3- phenyl propyl isovalerate FL/FR phenyl propyl valerate FL/FR iso propenyl acetate FL/FR propyl acetate FL/FR propyl heptanoate FL/FR iso propyl hexanoate FL/FR propyl isobutyrate FL/FR prune glycidate FR red raspberry essence FL/FR black raspberry essence FL/FR raspberry fruit oil FR ribes nigrum fruit extract FL/FR ribes rubrum fruit extract FL/FR iso spirene FR strawberry glycidate 1 (aldehyde C-16 (so-called)) FL/FR strawberry glycidate 2 FL/FR strawberry infusion FL/FR styralyl butyrate FL/FR 4-(para- tolyl)-2-butanone FL/FR tropical trithiane FL/FR vanilla carboxylate FL/FR green acetaldehyde methyl hexyl acetal FR (Z)-3- hexen-1-yl 2-methyl butyrate FL/FR hexyl isobutyrate FL/FR hexyl octanoate FL/FR thiogeraniol FL/FR herbal artemisyl ketone FL/FR barosma betulina leaf oil FL/FR (S)- campholene acetate FL/FR iso dihydrolavandulal FL/FR herbal undecanone FR myrtle oil FL/FR jammy ethyl 2-methyl-2-pentenoate FR mentholic menthyl acetate racemic FL/FR nutty 2- methyl-3-pentenoic acid FL/FR phenolic ortho- cresyl isobutyrate FL/FR soapy ambrettolide FL/FR spicy black currant bud absolute FL/FR sulfurous blackberry thiophenone FL/FR buchu mercaptan FL/FR mango thiol FL/FR 2- phenethyl isothiocyanate FL/FR waxy (E)-2- octen-1-yl butyrate FL/FR woody bornyl valerate FL/FR juniper berry oleoresin FL/FR For Flavor No flavor group found for these allyl tiglate FL artemisyl ketone FL/FR blackberry thiophenone FL/FR iso butyl-3-(methyl thio) butyrate FL/FR 2- butyl-5-ethyl thiophene FL alpha- campholenic alcohol FL/FR ortho- cresyl isobutyrate FL/FR ethyl 2-hydroxy-3-methyl valerate FL/FR ethyl ortho-anisate FL/FR beta- ionone epoxide FL/FR menthyl acetate racemic FL/FR methyl (E)-cinnamate FL/FR 2- methyl-3-pentenoic acid FL/FR (E)-5- nonen-2-one FL/FR (E)-2- octen-1-yl butyrate FL/FR (E)-2- octen-4-ol FL 2- phenethyl isothiocyanate FL/FR 3- phenyl propyl isovalerate FL/FR phenyl propyl valerate FL/FR pine needle absolute FL/FR iso propyl hexanoate FL/FR (E)- spicy acrolein FL acidic acidic 2- ethyl butyric acid FL/FR balsamic ethyl cinnamate FL/FR phenethyl pivalate FL/FR berry blackberry infusions FL/FR blueberry essence FL/FR blueberry infusions FL/FR black currant infusions FL/FR dihydro-alpha-ionone FL/FR heliotropyl acetone FL/FR maltyl butyrate FL/FR raspberry essence FL/FR raspberry infusions FL/FR raspberry ketone FL/FR raspberry ketone acetate FL/FR raspberry ketone methyl ether FL/FR rubus fruticosus fruit extract FL/FR rubus idaeus fruit extract FL caramellic ethyl maltol FL/FR maltyl propionate FL/FR strawberry furanone FL/FR chemical methyl ethyl ketone FL/FR citrus bisabolene FL/FR coffee methyl furfuryl disulfide FL/FR cooling beta-homo cyclocitral FL/FR creamy acetoin butyrate FL 3- octen-2-one FL/FR estery octyl propionate FL/FR propyl acetate FL/FR ethereal iso propenyl acetate FL/FR floral heliotropyl acetate FL/FR orris rhizome resinoid (iris pallida) FL/FR fruity acetyl methyl anthranilate FL/FR iso amyl 2-methyl butyrate FL/FR artemisia pallens herb oil FL/FR benzyl butyrate FL/FR 3- benzyl-4-heptanone FL/FR berry pentadienoate FL/FR boysenberry essence FL/FR butyl anthranilate FL/FR iso butyl anthranilate FL/FR iso butyl butyrate FL/FR butyl hexanoate FL/FR butyl valerate FL/FR red currant essence FL/FR black currant essence FL/FR cyclohexyl isovalerate FL/FR alpha- damascone FL/FR dihydroactinidolide FL/FR ethyl (E)-2-methyl-2-pentenoate FL ethyl 3-oxohexanoate FL ethyl levulinate FL/FR ethyl methyl-para-tolyl glycidate FL/FR ethyl valerate FL/FR filbert hexenone FL/FR fruity ketal FL/FR furfuryl isovalerate FL geranyl butyrate FL/FR heliotropyl isobutyrate FL/FR methyl 2-methyl valerate FL/FR 2- methyl butyl 2-methyl butyrate FL/FR methyl heptanoate FL/FR methyl propionate FL/FR nerolin fragarol FL/FR neryl isobutyrate FL/FR osmanthus flower absolute FL/FR phenethyl butyrate FL/FR propyl formate FL/FR propyl isobutyrate FL/FR red raspberry essence FL/FR black raspberry essence FL/FR ribes nigrum fruit extract FL/FR ribes rubrum fruit extract FL/FR strawberry glycidate 1 (aldehyde C-16 (so-called)) FL/FR strawberry glycidate 2 FL/FR strawberry infusion FL/FR styralyl butyrate FL/FR 4-(para- tolyl)-2-butanone FL/FR tropical trithiane FL/FR vanilla carboxylate FL/FR green iso butyl isovalerate FL/FR cyclohexyl ethyl acetate FL/FR geranyl isovalerate FL/FR (Z)-3- hexen-1-yl 2-methyl butyrate FL/FR hexyl isobutyrate FL/FR hexyl isovalerate FL/FR hexyl octanoate FL/FR thiogeraniol FL/FR herbal barosma betulina leaf oil FL/FR iso dihydrolavandulal FL/FR jammy (S)- campholene acetate FL/FR maltyl isobutyrate FL/FR oily 3- nonen-2-one FL/FR soapy ambrettolide FL/FR sour 2- methyl-2-pentenoic acid FL/FR spicy black currant bud absolute FL/FR methyl cinnamate FL/FR myrtle oil FL/FR sulfurous buchu mercaptan FL/FR mango thiol FL/FR waxy propyl heptanoate FL/FR winey valeraldehyde FL/FR woody ambrette seed absolute FL/FR bornyl valerate FL/FR beta- damascenone FL/FR beta- ionone FL/FR beta- ionyl acetate FL/FR juniper berry oleoresin FL/FR   Potential Uses: FL/FR camphor tree bark FR herbal FR mint   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   Articles:   None found yet. 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Notes: Used as a food additive [EAFUS] Flavouring ingredient