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    General Material Information
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cocoa hexenal

General Material Information

Preferred name cocoa hexenal
Trivial Name 5-methyl-2-phenylhex-2-enal
Short Description 5-methyl-2-phenyl-2-hexenal
Formula C13 H16 O
CAS Number 21834-92-4
CAS Number 188829-73-4
CAS Number 21834-92-4 (Z)
FEMA Number 3199
Flavis Number 5.099
ECHA Number 244-602-3
FDA UNII 57UW55EC13
Nikkaji Number J225.449B
MDL MFCD00036615
COE Number 10365
xLogP3-AA 3.40 (est)
NMR Predictor External link
JECFA Food Flavoring 1472 5-methyl-2-phenyl-2-hexenal
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 21834-92-4 ; 5-METHYL-2-PHENYL-2-HEXENAL
Synonyms
  • benzeneacetaldehyde, a-(3-methylbutylidene)-
  • choclatone WS natural (Advanced Biotech)
  • chocolatone ETOH natural (Advanced Biotech)
  • chocolatone TEC natural (Advanced Biotech)
  • cocal (IFF)
  • cocoa aldehyde
  • cocoal
  • hex-2-enal, 5-methyl-2-phenyl-
  • 2-hexenal, 5-methyl-2-phenyl-
  • koka aldehyde
  • 5 methyl 2 phenyl 2 hexenal (cocal )
  • 5-methyl 2 phenyl 2 hexenal (cocal), kosher
  • alpha-(3-methyl butylidene) benzene acetaldehyde
  • 5-methyl-2-phenyl hex-2-enal
  • 5-methyl-2-phenyl-2-hexen-1-al
  • 5-methyl-2-phenyl-2-hexenal
  • 5-methyl-2-phenyl-2-hexenal natural
  • 5-methyl-2-phenyl-2-hexenal synthetic
  • methyl-2-phenyl-2-hexenal, 5-
  • 5-methyl-2-phenyl-2-hexenal, kosher
  • 5-methyl-2-phenyl-2-hexenal, natural
  • 5-methyl-2-phenyl-2-hexenal, natural, kosher
  • 5-methyl-2-phenyl-2-hexenal, no antioxidant
  • 5-methyl-2-phenylhex-2-enal
  • alpha-(3-methylbutylidene) benzeneacetaldehyde
  • 2-phenyl-5-methyl-2-hexen-1-al
  • 2-phenyl-5-methyl-2-hexenal
  • 2-phenyl-5-methylhex-2-enal

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

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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):HMDB31855
FooDB:FDB008539
Export Tariff Code:2912.29.6000
Typical G.C.
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 188.26971435547
Specific gravity @ 25 °C
Pounds per Gallon 8.071 to 8.121
Refractive Index 1.531 to 1.536 @ 20 °C
Boiling Point 96 to 100°C @ 0.7 mm Hg
Boiling Point 290 to 291°C @ 760 mm Hg
Acid Value 10 max KOH/g
Vapor Pressure 0.004 mmHg @ 20 °C
Vapor Density 6.4
Flash Point TCC Value 110 °C TCC
logP (o/w) 3.691 est
Solubility
alcohol Yes
dipropylene glycol Yes
water, 30.53 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Chocolate
aldehydic, bitter, cocoa, nut skin, green, sweet, chocolate, fruity, butter rancid, nutty, brown
Odor strength medium , recommend smelling in a 10.00 % solution or less
Substantivity 118 hour(s) at 100.00 %
Luebke, William tgsc, (2009) At 100.00 %. aldehydic bitter cocoa nut skin green sweet chocolate fruity butyric
Mosciano, Gerard P&F 23, No. 1, 33, (1998) Bitter cocoa, nutty, brown and green
Flavor Type: Cocoa
bitter, cocoa, chocolate dark chocolate, aldehydic, coffee, nutty, honey, green
General comment Bitter cocoa dark chocolate aldehydic coffee nutty honey green
Mosciano, Gerard P&F 23, No. 1, 33, (1998) At 10.00 ppm. Bitter cocoa, honey, aldehydic, coffee and nutty with a green nuance
Excellent for cocoa/chocolate notes. Strong cocoa powder notes
Used in dark chocolate and coconut flavours for bakery and soft confection at 15ppm; alcoholic beverages at 15ppm; and desserts and non-alcoholic beverages at 6ppm. Chocolate

Occurrences

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 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 hexenal usage levels up to:
8.0000 % in the fragrance concentrate.
Maximised Survey-derived Daily Intakes (MSDI-EU): 15.00 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA): 6.00 (μg/capita/day)
Structure Class: II
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: -25.00000
beverages(nonalcoholic): -25.00000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: -25.00000
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: -25.00000
fruit ices: -25.00000
gelatins / puddings: -25.00000
granulated sugar: --
gravies: --
hard candy: -25.00000
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

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):21834-92-4
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :576026
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:3
5-methyl-2-phenylhex-2-enal
Chemidplus:0021834924
(E)-5-methyl-2-phenylhex-2-enal
Chemidplus:0188829734
(Z)-5-methyl-2-phenylhex-2-enal