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4-hydroxy-4-(3-hydroxy-1-butenyl)-3,5,5-trimethyl-2-cyclohexen-1-one (mixture of isomers)

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CAS Number: 24427-77-8Picture of molecule3D/inchi
XlogP3-AA:0.50 (est)
Molecular Weight:224.30000000
Formula:C13 H20 O3
NMR Predictor:Predict (works with chrome, Edge or firefox)
EFSA/JECFA Comments:
JECFA: Mixture of isomers: 63-68% E, 30-35% Z; m.p. = 98-104 C
Category:flavoring agents
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
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JECFA Food Flavoring:2058 4-hydroxy-4-(3-hydroxy-1-butenyl)-3,5,5-trimethyl-2-cyclohexen-1-one (mixture of isomers)
FEMA Number:4661 4-hydroxy-4-(3-hydroxy-1-butenyl)-3,5,5-trimethyl-2-cyclohexen-1-one (mixture of isomers)
FDA:No longer provide for the use of these seven synthetic flavoring substances
Physical Properties:
Appearance:white crystalline powder (est)
Assay: 98.00 to 100.00 sum of isomers
Food Chemicals Codex Listed: No
Melting Point: 98.00 to 104.00 °C. @ 760.00 mm Hg
Boiling Point: 362.00 to 363.00 °C. @ 760.00 mm Hg (est)
Vapor Pressure:0.000001 mmHg @ 25.00 °C. (est)
Flash Point: 369.00 °F. TCC ( 187.10 °C. ) (est)
logP (o/w): 1.479 (est)
Soluble in:
 water, 1249 mg/L @ 25 °C (est)
Insoluble in:
Organoleptic Properties:
Odor Description:at 100.00 %. fruity
Odor and/or flavor descriptions from others (if found).
Cosmetic Information:
None found
Chemical Sources Association
Need This Item for Flavor/Food?: You can contact the Chemical Sources Association
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
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:
flavoring agents
Recommendation for vomifoliol usage levels up to:
 not for fragrance use.
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: 24
Click here to view publication 24
 average usual ppmaverage maximum ppm
baked goods: --
beverages(nonalcoholic): 1.0000010.00000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: --
fruit ices: --
gelatins / puddings: --
granulated sugar: --
gravies: --
hard candy: --
imitation dairy: --
instant coffee / tea: 1.0000010.00000
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:
EPI System: View
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :440244
National Institute of Allergy and Infectious Diseases:Data
NIST Chemistry WebBook:Search Inchi
Pubchem (cid):440244
Pubchem (sid):52134962
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
KEGG (GenomeNet):C01760
HMDB (The Human Metabolome Database):Search
VCF-Online:VCF Volatile Compounds in Food
FAO:4-Hydroxy-4-(3-hydroxy-1-butenyl)-3,5,5-trimethyl-2-cyclohexen-1-one (mixture of isomers)
Potential Blenders and core components note
None Found
Potential Uses:
None Found
Occurrence (nature, food, other):note
 grape fruit
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 mango fruit
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 mulberry indian mulberry fruit
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 passion fruit
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 star fruit fruit
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4-hydroxy-4-(3-hydroxy-1-butenyl)-3,5,5-trimethyl-2-cyclohexen-1-one (mixture of isomers)


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None found
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