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    General Material Information
  2. 2.
    PhysChem Properties
  3. 3.
    Occurrences
  4. 4.
    Organoleptic Properties
  5. 5.
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  6. 6.
    Potential Uses
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cocoa butenal

Chemical Structure

General Material Information

Preferred name cocoa butenal
Trivial Name 2-Phenyl-2-butenal
Short Description 2-phenyl-2-butenal
Formula C10 H10 O
CAS Number 4411-89-6
FEMA Number 3224
Flavis Number 5.062
ECHA Number 224-567-0
FDA UNII E8991Q8HSC
Nikkaji Number J80.824E
MDL MFCD00053158
COE Number 670
xLogP3-AA 2.20 (est)
NMR Predictor External link
JECFA Food Flavoring 1474 2-phenyl-2-butenal
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 4411-89-6 ; 2-PHENYL-2-BUTENAL
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
  • 2-phenylbut-2-enal
  • Benzeneacetaldehyde, α-ethylidene-
  • Crotonaldehyde, 2-phenyl-
  • Crotonaldehyde, α-phenyl-
  • α-Ethylidenebenzeneacetaldehyde
  • α-Phenylcrotonaldehyde
  • 2-Phenyl-2-butenal
  • 2-Phenylcrotonaldehyde

US / EU / FDA / JECFA / FEMA / Scholar / Patents

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Literature & 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
Publications by US Patents
3,958,029 - Novel flavoring compositions and products comprising 2,5-dimethyl-3-thioisovaleryl furan

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
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

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 146.18890380859
Specific gravity @ 25 °C
Pounds per Gallon 8.579 to 8.629
Refractive Index 1.558 to 1.564 @ 20 °C
Vapor Pressure 0.006 mmHg @ 25 °C
Vapor Density 5
Flash Point TCC Value 105.56 °C TCC
logP (o/w) 2.319 est
Solubility
alcohol Yes
water, 752.8 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Musty
sweet, narcissus, cortex, beany, honey, cocoa, nutty, radish, musty, floral, powdery
Odor strength medium
Substantivity > 64 hour(s) at 100.00 %
Luebke, William tgsc, (2009) At 100.00 %. sweet narcissus cortex beany honey cocoa nutty radish
Mosciano, Gerard P&F 21, No. 5, 49, (1996) Musty, floral, honey, powdery and cocoa
Flavor Type: Green
green, vegetable, floral, cocoa, nutty
Mosciano, Gerard P&F 21, No. 5, 49, (1996) At 10.00 ppm. Green, vegetative, floral, cocoa and nutty

Occurrences

Potential Uses

Applications
Odor purposes Coffee, Filbert, Honey, Peanut
Flavoring purposes Bread, Chocolate cocoa, Pork, Potato chip

Safety Information

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
RIFM Fragrance Material Safety Assessment: Search
IFRA Code of Practice Notification of the 49th Amendment to the IFRA Code of Practice
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
Click here to view publication 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,ß-unsaturated 2-Phenyl -2-Alkenals from Subgroup 3.3 of FGE.19
View page or View pdf

EPI System: View
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
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