EU/US Properties Organoleptics Cosmetics Suppliers Safety Safety in use Safety references References Other Blenders Uses Occurrence Synonyms Articles Notes
BT
 

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

Sponsors

Name: 3-methyl-4-phenylbut-3-en-2-one
CAS Number: 1901-26-4Picture of molecule3D/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)
Name: (E)-3-methyl-4-phenylbut-3-en-2-one
CAS Number: 42968-14-9Picture of molecule3D/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)
Name: (Z)-3-methyl-4-phenylbut-3-en-2-one
CAS Number: 1901-26-4 (Z)Picture of molecule3D/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)
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.
 
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
 
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).
 
Cosmetic Information:
None found
 
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
 
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
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
 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: --
 
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
 
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 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
 
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
currant fragrance
FR
black
currant fragrance
FR
black
currant infusions
FL/FR
gooseberry fragrance
FR
huckleberry fragrance
FR
methyl beta-ionyl acetate
FR
raspberry essence
FL/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
black
currant essence
FL/FR
red
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
black
raspberry essence
FL/FR
red
raspberry essence
FL/FR
raspberry fragrance
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 infusions
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
dihydroactinidolide
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
osmanthus flower absolute
FL/FR
2-
phenethyl isothiocyanate
FL/FR
phenethyl pivalate
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
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
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
phenethyl butyrate
FL/FR
propyl formate
FL/FR
propyl isobutyrate
FL/FR
black
raspberry essence
FL/FR
red
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 infusions
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
herbal
barosma betulina leaf oil
FL/FR
iso
dihydrolavandulal
FL/FR
jammy
(S)-
campholene acetate
FL/FR
maltyl isobutyrate
FL/FR
minty
thiogeraniol
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:
 camphorFL/FR
 herbalFR
 mintFR
 
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.
 
Notes:
Used as a food additive [EAFUS] Flavouring ingredient
 
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