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cocoa butenal
2-phenyl-2-butenal

Sponsors

Name:2-phenylbut-2-enal
CAS Number: 4411-89-6Picture of molecule3D/inchi
ECHA EINECS - REACH Pre-Reg:224-567-0
FDA UNII:E8991Q8HSC
Nikkaji Web:J80.824E
MDL:MFCD00053158
CoE Number:670
XlogP3-AA:2.20 (est)
Molecular Weight:146.18890000
Formula:C10 H10 O
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
PubMed:Search
NCBI:Search
JECFA Food Flavoring:1474 2-phenyl-2-butenal
FLAVIS Number:05.062 (Old)
DG SANTE Food Flavourings:05.062 2-phenylcrotonaldehyde
FEMA Number:3224 2-phenyl-2-butenal
FDA:No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm: 2-PHENYL-2-BUTENAL
 
Physical Properties:
Appearance:yellow clear liquid (est)
Assay: 97.00 to 100.00 sum of isomers
Food Chemicals Codex Listed: No
Specific Gravity:1.03100 to 1.03700 @ 25.00 °C.
Pounds per Gallon - est.: 8.579 to 8.629
Refractive Index:1.55800 to 1.56400 @ 20.00 °C.
Boiling Point: 84.00 °C. @ 0.10 mm Hg
Boiling Point: 177.00 °C. @ 15.00 mm Hg
Vapor Pressure:0.006000 mm/Hg @ 25.00 °C. (est)
Vapor Density:5.0 ( Air = 1 )
Flash Point: 222.00 °F. TCC ( 105.56 °C. )
logP (o/w): 2.319 (est)
Soluble in:
 alcohol
 water, 752.8 mg/L @ 25 °C (est)
Insoluble in:
 water
 
Organoleptic Properties:
Odor Type: musty
Odor Strength:medium
Substantivity: > 64 hour(s) at 100.00 %
sweet narcissus cortex beany honey cocoa nutty radish
Odor Description:at 100.00 %. sweet narcissus cortex beany honey cocoa nutty radish
Luebke, William tgsc, (2009)
Odor sample from: R C Treatt and Co Ltd
musty floral honey powdery cocoa
Odor Description:Musty, floral, honey, powdery and cocoa
Mosciano, Gerard P&F 21, No. 5, 49, (1996)
Flavor Type: green
green vegetable floral cocoa nutty
Taste Description: at 10.00 ppm. Green, vegetative, floral, cocoa and nutty
Mosciano, Gerard P&F 21, No. 5, 49, (1996)
Odor and/or flavor descriptions from others (if found).
Frutarom
2-PHENYL-2-BUTENAL
Odor Description:Cocoa, Floral, Musty, Sweet.
Suggested Uses: Bakery, Chocolate, Cocoa, Coffee, Nut, Tea
Treatt
2-Phenyl-2-butenal Halal, Kosher
Odor Description:roast/fried meat; chocolate
Prodasynth
2-PHENYL-2-BUTENAL SUM OF ISOMERS > 98
Odor Description:COCOA, FILBERT, PEANUT, CHIPS
 
Cosmetic Information:
None found
 
Suppliers:
BOC Sciences
For experimental / research use only.
2-Phenyl-2-butenal
Charkit Chemical
PHENYL-2-BUTENAL, 2- FEMA 3224
Endeavour Specialty Chemicals
2-Phenyl-2-butenal 98% F&F
Speciality Chemical Product Groups
Frutarom
2-PHENYL-2-BUTENAL
Odor: Cocoa, Floral, Musty, Sweet.
Use: Suggested Uses: Bakery, Chocolate, Cocoa, Coffee, Nut, Tea
Penta International
2-PHENYL-2-BUTENAL, Kosher
Prodasynth
2-PHENYL-2-BUTENAL SUM OF ISOMERS > 98
Odor: COCOA, FILBERT, PEANUT, CHIPS
Robinson Brothers
2-Phenyl-2-butenal F&F
https://www.robinsonbrothers.uk/chemistry-competences
Santa Cruz Biotechnology
For experimental / research use only.
2-Phenyl-2-butenal,(E)+(Z)
Sigma-Aldrich
2-Phenyl-2-butenal, mixture of cis and trans, ≥97%, FG
Certified Food Grade Products
Synerzine
2-Phenyl-2-butenal
Taytonn
2-Phenyl-2-butenal
Odor: Cocoa, Floral, Musty, Sweet
Treatt
2-Phenyl-2-butenal
Halal, Kosher
Odor: roast/fried meat; chocolate
 
Safety Information:
Preferred SDS: View
European information :
Most important hazard(s):
Xi - Irritant
R 36/38 - Irritating to skin and eyes.
S 02 - Keep out of the reach of children.
S 24/25 - Avoid contact with skin and eyes.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 36 - Wear suitable protective clothing.
 
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:
Not determined
Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined
 
Safety in Use Information:
Category: flavor and fragrance agents
Recommendation for cocoa butenal usage levels up to:
  2.0000 % in the fragrance concentrate.
 
Maximised Survey-derived Daily Intakes (MSDI-EU): 1.70 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA): 0.07 (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: 4
 average usual ppmaverage maximum ppm
baked goods: -2.00000
beverages(nonalcoholic): -2.00000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: -2.00000
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: -2.00000
fruit ices: -2.00000
gelatins / puddings: -2.00000
granulated sugar: --
gravies: --
hard candy: -2.00000
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:
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):

Flavouring Group Evaluation 216: alpha,beta-Unsaturated aldehydes from chemical subgroup 3.3 of FGE.19: 2-Phenyl-2-alkenals[1]
View page or View pdf

List of apha, beta-Unsaturated Aldehydes and Ketones representative of FGE.19 substances for Genotoxicity Testing [1] - Statement of the Panel on Food Contact Materials, Enzymes, Flavourings and Processing Aids (CEF)
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 216, Revision 1 (FGE.216Rev1). Consideration of genotoxic potential for a,-unsaturated 2-Phenyl -2-Alkenals from Subgroup 3.3 of FGE.19
View page or View pdf

EPI System: View
EPA Substance Registry Services (TSCA):4411-89-6
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :20446
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:3
2-phenylbut-2-enal
Chemidplus:0004411896
 
References:
 2-phenylbut-2-enal
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:4411-89-6
Pubchem (cid):20446
Pubchem (sid):134984333
Pherobase:View
 
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
CHEBI:View
HMDB (The Human Metabolome Database):HMDB31619
FooDB:FDB008257
YMDB (Yeast Metabolome Database):YMDB01440
Export Tariff Code:2912.19.0000
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
 
Potential Blenders and core components note
For Odor
acidic
cyclohexyl acetic acid
FL/FR
alliaceous
dibutyl sulfide
FL/FR
dipropyl disulfide
FL/FR
caramellic
2-iso
butyl-3-methyl pyrazine
FL/FR
chocolate
iso
butyl phenyl acetate
FL/FR
cocoa pentenal
FL/FR
2,5-
dimethyl pyrazine
FL/FR
2-
methoxypyrazine
FL/FR
2-
methyl butyraldehyde
FL/FR
2,4,5-
trimethyl thiazole
FL/FR
citrus
methyl heptenone
FL/FR
coumarinic
phthalide
FL/FR
ethereal
2-
methyl valeraldehyde
FL/FR
fermented
valeraldehyde
FL/FR
floral
benzyl phenyl acetate
FL/FR
citronellol
FL/FR
dihydrocarvyl acetate
FL/FR
ethyl phenyl acetate
FL/FR
geranyl phenyl acetate
FL/FR
hyacinth acetals
FL/FR
beta-
ocimene
FL/FR
(Z)-beta-
ocimene
FL/FR
bitter
orangeflower water absolute
FL/FR
phenethyl benzoate
FL/FR
phenethyl butyrate
FL/FR
phenethyl hexanoate
FL/FR
3-
phenyl propyl formate
FL/FR
rhodinyl phenyl acetate
FL/FR
(Z)-
rose oxide
FL/FR
fruity
cherry oxyacetate
FL/FR
strawberry glycidate 1 (aldehyde C-16 (so-called))
FL/FR
strawberry glycidate 2
FL/FR
green
acetaldehyde butyl phenethyl acetal
FL/FR
iso
butyl methyl ketone
FL/FR
2-iso
butyl thiazole
FL/FR
cortex pyridine
FL/FR
galbanum decatriene
FL/FR
heptyl formate
FL/FR
(Z)-2-
hexen-1-ol
FL/FR
(Z)-3-
hexen-1-yl phenyl acetate
FL/FR
(Z)-3-
hexen-1-yl tiglate
FL/FR
(Z)-
leaf acetal
FL/FR
methyl heptine carbonate
FL/FR
4-
methyl-4-phenyl pentanone
FR
nerol oxide
FL/FR
(Z,Z)-3,6-
nonadien-1-ol
FL/FR
1-
penten-3-ol
FL/FR
phenyl acetaldehyde solution
FL/FR
herbal
3-
butylidene phthalide
FL/FR
honey
methyl phenyl acetate
FL/FR
phenyl acetic acid
FL/FR
propyl phenyl acetate
FL/FR
nutty
2-
acetyl-3-ethyl pyrazine
FL/FR
2-
acetyl-5-methyl furan
FL/FR
4,5-
dimethyl-2-ethyl-3-thiazoline
FL/FR
2-
methyl pyrazine
FL/FR
2,3,5-
trimethyl pyrazine
FL/FR
roasted
trigonella foenum-graecum seed oil CO2 extract
FL/FR
spicy
iso
eugenyl phenyl acetate
FL/FR
sulfurous
3-(
methyl thio) hexanol
FL/FR
woody
alpha-
farnesene
FL/FR
alpha-
farnesene isomer
FL/FR
santalyl phenyl acetate
FL/FR
yeasty
2-
octen-4-one
FL/FR
For Flavor
No flavor group found for these
1-
acetyl cyclohexyl acetate
FL
2(4)-iso
butyl-4(2),6-dimethyl dihydro-4H-1,3,5-dithiazine
FL
4,5-
dimethyl-2-ethyl thiazole
FL
2-
methoxypyrazine
FL/FR
phenyl acetaldehyde solution
FL/FR
3-
phenyl propyl formate
FL/FR
santalyl phenyl acetate
FL/FR
alliaceous
alliaceous
allyl thiopropionate
FL
dipropyl disulfide
FL/FR
aromatic
hyacinth acetals
FL/FR
bitter
paullinia cupana seed extract
FL
celery
3-
butylidene phthalide
FL/FR
cocoa
iso
butyl phenyl acetate
FL/FR
cocoa distillates
FL
coumarinic
phthalide
FL/FR
fatty
heptyl formate
FL/FR
floral
citronellol
FL/FR
cocoa pentenal
FL/FR
dihydrocarvyl acetate
FL/FR
geranyl phenyl acetate
FL/FR
methyl phenyl acetate
FL/FR
bitter
orangeflower water absolute
FL/FR
phenethyl benzoate
FL/FR
phenyl acetic acid
FL/FR
fruity
cherry oxyacetate
FL/FR
2,4-
hexadien-1-ol
FL
phenethyl butyrate
FL/FR
strawberry glycidate 1 (aldehyde C-16 (so-called))
FL/FR
strawberry glycidate 2
FL/FR
fusel
2-
methyl butyraldehyde
FL/FR
green
acetaldehyde butyl phenethyl acetal
FL/FR
iso
butyl methyl ketone
FL/FR
2-iso
butyl thiazole
FL/FR
2-iso
butyl-3-methyl pyrazine
FL/FR
cortex pyridine
FL/FR
dibutyl sulfide
FL/FR
dihydroxyacetophenone (mixed isomers)
FL
alpha-
farnesene
FL/FR
alpha-
farnesene isomer
FL/FR
galbanum decatriene
FL/FR
(Z)-2-
hexen-1-ol
FL/FR
(Z)-3-
hexen-1-yl phenyl acetate
FL/FR
(Z)-3-
hexen-1-yl tiglate
FL/FR
2-
hexyl pyridine
FL
horseradish oil
FL
(Z)-
leaf acetal
FL/FR
methyl heptenone
FL/FR
methyl heptine carbonate
FL/FR
4-
methyl thiazole
FL
nerol oxide
FL/FR
(Z)-beta-
ocimene
FL/FR
beta-
ocimene
FL/FR
4-
penten-1-yl acetate
FL
1-
penten-3-ol
FL/FR
(Z)-
rose oxide
FL/FR
honey
benzyl phenyl acetate
FL/FR
ethyl phenyl acetate
FL/FR
propyl phenyl acetate
FL/FR
metallic
3-(
methyl thio) hexanol
FL/FR
musty
2,5-
dimethyl pyrazine
FL/FR
2,3,5-
trimethyl pyrazine
FL/FR
nutty
2-
acetyl-3-ethyl pyrazine
FL/FR
2-
acetyl-5-methyl furan
FL/FR
4,5-
dimethyl-2-ethyl-3-thiazoline
FL/FR
2,4-
dimethyl-5-vinyl thiazole
FL
2-
methyl pyrazine
FL/FR
peanut oxazole
FL
2,4,5-
trimethyl thiazole
FL/FR
roasted
trigonella foenum-graecum seed oil CO2 extract
FL/FR
spicy
iso
eugenyl phenyl acetate
FL/FR
sweet
cyclohexyl acetic acid
FL/FR
vegetable
2-
methyl valeraldehyde
FL/FR
2-
octen-4-one
FL/FR
waxy
(Z,Z)-3,6-
nonadien-1-ol
FL/FR
phenethyl hexanoate
FL/FR
rhodinyl phenyl acetate
FL/FR
winey
valeraldehyde
FL/FR
 
Potential Uses:
FLbread
 chocolate cocoa
FRcoffee
FRfilbert
FRhoney
FRpeanut
FLpork
FLpotato chip
 
Occurrence (nature, food, other):note
 almond seed
Search Trop Picture
 asparagus
Search Trop Picture
 cocoa
Search Trop Picture
 coffee
Search PMC Picture
 filbert roasted filbert
Search Trop Picture
 macadamia nut
Search Trop Picture
 mushroom
Search PMC Picture
 peanut roasted peanut
Search Trop Picture
 pork liver
Search PMC Picture
 potato chip
Search PMC Picture
 sesame seed roasted
Search Trop Picture
 soybean
Search Trop Picture
 tea black tea
Search Trop Picture
 
Synonyms:
 benzeneacetaldehyde, a-ethylidene-
alpha-ethylidene benzene acetaldehyde
2-phenyl crotonaldehyde
alpha-phenyl crotonaldehyde
2-phenyl-2-buten-1-al
2-phenyl-2-butenal
2-phenyl-2-crotonaldehyde
2-phenylbut-2-enal
2-phenylbutenal
2-phenylcrotonaldehyde
 
 
Notes:
Used as a food additive [EAFUS]
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