3-benzylidene-2-butanone
3-methyl-4-phenyl-3-buten-2-one
 
Notes:
Used as a food additive [EAFUS] Flavouring ingredient
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      3-Methyl 4-phenyl-3-buten-2-one
       
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3-methyl-4-phenylbut-3-en-2-one (Click)
CAS Number: 1901-26-4Picture of molecule
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)
(E)-3-methyl-4-phenylbut-3-en-2-one (Click)
CAS Number: 42968-14-9Picture of molecule
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)
(Z)-3-methyl-4-phenylbut-3-en-2-one (Click)
CAS Number: 1901-26-4  (Z)Picture of molecule
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)
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
JECFA Food Flavoring: 821  3-methyl-4-phenyl-3-buten-2-one
Flavis Number: 07.027 (Old)
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 Mainterm: 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.
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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 mm/Hg @ 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
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Organoleptic Properties:
 
Odor Type: camphoreous
 
Odor Strength: medium
 
 fruity  berry  camphoreous  
Odor Description:
at 100.00 %. 
fruity berry camphor
 
Odor and/or flavor descriptions from others (if found).
 
 
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Cosmetic Information:
None found
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Suppliers:
Apiscent Labs
3-Methyl 4-phenyl-3-buten-2-one
BOC Sciences
For experimental / research use only.
3-Methyl-4-phenyl-3-buten-2-one
Parchem
3-benzylidene-2-butanone
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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
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Safety in Use Information:
Category: flavor and fragrance agents
Recommendation for 3-benzylidene-2-butanone usage levels up to:
  0.5000 % in the fragrance concentrate.
 
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.12 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA): 0.10 (μg/capita/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 ppmaverage 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: --
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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,-Unsaturated Cinnamyl Ketones from subgroup 3.2 of FGE.19
View page or View pdf
EPI System: View
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
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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
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Other Information:
(IUPAC): Atomic Weights of the Elements 2009
(IUPAC): Atomic Weights of the Elements 2009 (pdf)
Videos: The Periodic Table of Videos
tgsc: Atomic Weights use for this web site
(IUPAC): Periodic Table of the Elements
FDA Everything Added to Food in the United States (EAFUS): View
CHEMBL: View
HMDB (The Human Metabolome Database): HMDB31567
FooDB: FDB008183
ChemSpider: View
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Potential Blenders and core components note
 
For Odor
No odor group found for these
(E)-5-nonen-2-oneFL/FR
acidic
2-ethyl butyric acidFL/FR
2-methyl-2-pentenoic acidFL/FR
alliaceous
 methyl furfuryl disulfideFL/FR
amber
 ambrette seed absoluteFL/FR
anisic
para-anisyl propanalFR
balsamic
 conifer acetateFR
 ethyl cinnamateFL/FR
 fir balsam absoluteFR
 methyl (E)-cinnamateFL/FR
 methyl cinnamateFL/FR
 pine needle absoluteFL/FR
berry
 blackberry infusionsFL/FR
 blackberry specialtyFR
 blueberry fragranceFR
 blueberry infusionsFL/FR
black currant fragranceFR
 currant fragranceFR
black currant infusionsFL/FR
 gooseberry fragranceFR
 huckleberry fragranceFR
 mercaptomethyl pentanone 
 methyl beta-ionyl acetateFR
 methyl furoate 
 raspberry essenceFL/FR
black raspberry fragranceFR
 raspberry infusionsFL/FR
 raspberry ketoneFL/FR
 raspberry ketone acetateFL/FR
 raspberry ketone methyl etherFL/FR
 rubus fruticosus fruit extractFL/FR
 rubus idaeus fruit tincture 
camphoreous
alpha-campholenic alcoholFL/FR
beta-homocyclocitralFL/FR
caramellic
 ethyl maltolFL/FR
 maltyl isobutyrateFL/FR
 maltyl propionateFL/FR
 strawberry furanoneFL/FR
earthy
3-octen-2-oneFL/FR
estery
(E)-tiglyl 2-methyl butyrate 
ethereal
 methyl ethyl ketoneFL/FR
 propyl formateFL/FR
fermented
 valeraldehydeFL/FR
floral
 cyclohexyl ethyl acetateFL/FR
beta-damascenoneFL/FR
alpha-damasconeFL/FR
 dihydro-alpha-iononeFL/FR
4,6-dimethyl-alpha-allyl-3-cyclohexene methanol 
2,4-dimethyl-alpha-allyl-3-cyclohexene methanol 
 ethyl ortho-anisateFL/FR
 heliotropyl acetateFL/FR
 heliotropyl acetoneFL/FR
 hyacinth etherFR
beta-iononeFL/FR
beta-ionyl acetateFL/FR
4-methyl-2-(2-methyl propyl)-1,3-oxathiane 
 nerolin fragarolFL/FR
 orris rhizome resinoid (iris pallida)FL/FR
 phenethyl butyrateFL/FR
 phenethyl pivalateFL/FR
 rose carboxylateFR
 tetrahydroionyl acetateFR
fruity
 acetyl methyl anthranilateFL/FR
 allyl benzoateFR
isoamyl 2-methyl butyrateFL/FR
 artemisia pallens herb oilFL/FR
 benzyl butyrateFL/FR
3-benzyl-4-heptanoneFL/FR
 berry hexanoateFR
 berry pentadienoateFL/FR
 bisaboleneFL/FR
 blueberry essenceFL/FR
 boysenberry essenceFL/FR
 butyl anthranilateFL/FR
isobutyl anthranilateFL/FR
isobutyl butyrateFL/FR
 butyl hexanoateFL/FR
isobutyl isovalerateFL/FR
 butyl valerateFL/FR
isobutyl-3-(methyl thio) butyrateFL/FR
black currant essenceFL/FR
red currant essenceFL/FR
 cyclohexyl isovalerateFL/FR
 dihydroactinidolideFL/FR
 etaspireneFR
 ethyl (R)-2-hydroxy-4-methyl pentanoateFR
 ethyl (S)-2-hydroxy-4-methyl pentanoateFR
 ethyl 2-hydroxy-3-methyl valerateFL/FR
 ethyl levulinateFL/FR
 ethyl methyl-para-tolyl glycidateFL/FR
 ethyl valerateFL/FR
 filbert hexenoneFL/FR
 fruit specialtyFR
 fruity ketalFL/FR
 geranyl butyrateFL/FR
 geranyl isovalerateFL/FR
 heliotropyl isobutyrateFL/FR
 hexyl isovalerateFL/FR
beta-ionone epoxideFL/FR
 leather propionateFR
 maltyl butyrateFL/FR
 methyl 2-methyl valerateFL/FR
 methyl beta-ionolFR
2-methyl butyl 2-methyl butyrateFL/FR
 methyl heptanoateFL/FR
 methyl propionateFL/FR
 neryl isobutyrateFL/FR
3-nonen-2-oneFL/FR
 octyl propionateFL/FR
 osmanthus flower absoluteFL/FR
3-phenyl propyl isovalerateFL/FR
 phenyl propyl valerateFL/FR
isopropenyl acetateFL/FR
 propyl acetateFL/FR
 propyl heptanoateFL/FR
isopropyl hexanoateFL/FR
 propyl isobutyrateFL/FR
 prune glycidateFR
red raspberry essenceFL/FR
black raspberry essenceFL/FR
 raspberry fragranceFR
 raspberry fruit oilFR
 ribes nigrum fruit extractFL/FR
 ribes rubrum fruit extractFL/FR
isospireneFR
 strawberry glycidate 1 (aldehyde C-16 (so-called))FL/FR
 strawberry glycidate 2FL/FR
 strawberry infusionsFL/FR
 styralyl butyrateFL/FR
4-(para-tolyl)-2-butanoneFL/FR
 tropical trithianeFL/FR
 vanilla carboxylateFL/FR
green
 acetaldehyde methyl hexyl acetalFR
3-cyclohexyl propyl propionate 
(Z)-3-hexen-1-yl 2-methyl butyrateFL/FR
 hexyl isobutyrateFL/FR
 hexyl octanoateFL/FR
 thiogeraniolFL/FR
herbal
 artemisyl ketoneFL/FR
 barosma betulina leaf oilFL/FR
(S)-campholene acetateFL/FR
isodihydrolavandulalFL/FR
 herbal undecanoneFR
 myrtle oilFL/FR
jammy
 ethyl 2-methyl-2-pentenoateFR
mentholic
 menthyl acetate racemicFL/FR
nutty
2-methyl-3-pentenoic acidFL/FR
phenolic
ortho-cresyl isobutyrateFL/FR
soapy
 ambrettolideFL/FR
spicy
black currant bud absoluteFL/FR
sulfurous
 blackberry thiophenoneFL/FR
 buchu mercaptanFL/FR
 mango thiolFL/FR
2-phenethyl isothiocyanateFL/FR
waxy
(E)-2-octen-1-yl butyrateFL/FR
woody
 bornyl valerateFL/FR
 juniper berry oleoresinFL/FR
 
For Flavor
 
No flavor group found for these
 allyl tiglateFL
 artemisyl ketoneFL/FR
 blackberry thiophenoneFL/FR
isobutyl-3-(methyl thio) butyrateFL/FR
2-butyl-5-ethyl thiopheneFL
alpha-campholenic alcoholFL/FR
ortho-cresyl isobutyrateFL/FR
3-cyclohexyl propyl propionate 
 dihydroactinidolideFL/FR
 ethyl 2-hydroxy-3-methyl valerateFL/FR
 ethyl ortho-anisateFL/FR
beta-ionone epoxideFL/FR
 menthyl acetate racemicFL/FR
 mercaptomethyl pentanone 
 methyl (E)-cinnamateFL/FR
 methyl furoate 
4-methyl-2-(2-methyl propyl)-1,3-oxathiane 
2-methyl-3-pentenoic acidFL/FR
(E)-5-nonen-2-oneFL/FR
(E)-2-octen-1-yl butyrateFL/FR
(E)-2-octen-4-olFL
 osmanthus flower absoluteFL/FR
2-phenethyl isothiocyanateFL/FR
 phenethyl pivalateFL/FR
3-phenyl propyl isovalerateFL/FR
 phenyl propyl valerateFL/FR
 pine needle absoluteFL/FR
isopropyl hexanoateFL/FR
 rubus idaeus fruit tincture 
(E)-tiglyl 2-methyl butyrate 
(E)-spicy acroleinFL
acidic
2-ethyl butyric acidFL/FR
balsamic
 ethyl cinnamateFL/FR
berry
 blackberry infusionsFL/FR
 blueberry essenceFL/FR
 blueberry infusionsFL/FR
black currant infusionsFL/FR
 dihydro-alpha-iononeFL/FR
 heliotropyl acetoneFL/FR
 maltyl butyrateFL/FR
 raspberry essenceFL/FR
 raspberry infusionsFL/FR
 raspberry ketoneFL/FR
 raspberry ketone acetateFL/FR
 raspberry ketone methyl etherFL/FR
 rubus fruticosus fruit extractFL/FR
 rubus idaeus fruit extractFL
caramellic
 ethyl maltolFL/FR
 maltyl propionateFL/FR
 strawberry furanoneFL/FR
chemical
 methyl ethyl ketoneFL/FR
citrus
 bisaboleneFL/FR
coffee
 methyl furfuryl disulfideFL/FR
cooling
beta-homocyclocitralFL/FR
creamy
 acetoin butyrateFL
3-octen-2-oneFL/FR
estery
 octyl propionateFL/FR
 propyl acetateFL/FR
ethereal
isopropenyl acetateFL/FR
floral
2,4-dimethyl-alpha-allyl-3-cyclohexene methanol 
4,6-dimethyl-alpha-allyl-3-cyclohexene methanol 
 heliotropyl acetateFL/FR
 orris rhizome resinoid (iris pallida)FL/FR
fruity
 acetyl methyl anthranilateFL/FR
isoamyl 2-methyl butyrateFL/FR
 artemisia pallens herb oilFL/FR
 benzyl butyrateFL/FR
3-benzyl-4-heptanoneFL/FR
 berry pentadienoateFL/FR
 boysenberry essenceFL/FR
isobutyl anthranilateFL/FR
 butyl anthranilateFL/FR
isobutyl butyrateFL/FR
 butyl hexanoateFL/FR
 butyl valerateFL/FR
red currant essenceFL/FR
black currant essenceFL/FR
 cyclohexyl isovalerateFL/FR
alpha-damasconeFL/FR
 ethyl (E)-2-methyl-2-pentenoateFL
 ethyl 3-oxohexanoateFL
 ethyl levulinateFL/FR
 ethyl methyl-para-tolyl glycidateFL/FR
 ethyl valerateFL/FR
 filbert hexenoneFL/FR
 fruity ketalFL/FR
 furfuryl isovalerateFL
 geranyl butyrateFL/FR
 heliotropyl isobutyrateFL/FR
 methyl 2-methyl valerateFL/FR
2-methyl butyl 2-methyl butyrateFL/FR
 methyl heptanoateFL/FR
 methyl propionateFL/FR
 nerolin fragarolFL/FR
 neryl isobutyrateFL/FR
 phenethyl butyrateFL/FR
 propyl formateFL/FR
 propyl isobutyrateFL/FR
red raspberry essenceFL/FR
black raspberry essenceFL/FR
 ribes nigrum fruit extractFL/FR
 ribes rubrum fruit extractFL/FR
 strawberry glycidate 1 (aldehyde C-16 (so-called))FL/FR
 strawberry glycidate 2FL/FR
 strawberry infusionsFL/FR
 styralyl butyrateFL/FR
4-(para-tolyl)-2-butanoneFL/FR
 tropical trithianeFL/FR
 vanilla carboxylateFL/FR
green
isobutyl isovalerateFL/FR
 cyclohexyl ethyl acetateFL/FR
 geranyl isovalerateFL/FR
(Z)-3-hexen-1-yl 2-methyl butyrateFL/FR
 hexyl isobutyrateFL/FR
 hexyl isovalerateFL/FR
 hexyl octanoateFL/FR
herbal
 barosma betulina leaf oilFL/FR
isodihydrolavandulalFL/FR
jammy
(S)-campholene acetateFL/FR
 maltyl isobutyrateFL/FR
minty
 thiogeraniolFL/FR
oily
3-nonen-2-oneFL/FR
soapy
 ambrettolideFL/FR
sour
2-methyl-2-pentenoic acidFL/FR
spicy
black currant bud absoluteFL/FR
 methyl cinnamateFL/FR
 myrtle oilFL/FR
sulfurous
 buchu mercaptanFL/FR
 mango thiolFL/FR
waxy
 propyl heptanoateFL/FR
winey
 valeraldehydeFL/FR
woody
 ambrette seed absoluteFL/FR
 bornyl valerateFL/FR
beta-damascenoneFL/FR
beta-iononeFL/FR
beta-ionyl acetateFL/FR
 juniper berry oleoresinFL/FR
 
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Potential Uses:
 camphorFL/FR
 herbalFR
 mintFR
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Occurrence (nature, food, other): note
 not found in nature
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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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