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

3-buten-2-one, 4-(2,2-dimethyl-6-methylenecyclohexyl)-, (3E)-

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CAS Number: 79-76-5Picture of molecule3D/inchi
ECHA EINECS - REACH Pre-Reg:201-223-8
Nikkaji Web:J1.199.638H
Beilstein Number:1864436
XlogP3-AA:3.20 (est)
Molecular Weight:192.30160000
Formula:C13 H20 O
NMR Predictor:Predict (works with chrome, Edge 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
DG SANTE Food Flavourings:07.091 gamma-ionone
FEMA Number:3175 gamma-ionone
FDA:No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm (SATF):79-76-5 ; GAMMA-IONONE
Physical Properties:
Appearance:colorless to pale yellow clear liquid (est)
Assay: 92.00 to 100.00
Food Chemicals Codex Listed: No
Specific Gravity:0.92900 to 0.93100 @ 25.00 °C.
Pounds per Gallon - (est).: 7.730 to 7.747
Specific Gravity:0.93200 to 0.93500 @ 20.00 °C.
Pounds per Gallon - est.: 7.764 to 7.789
Refractive Index:1.49700 to 1.50100 @ 20.00 °C.
Refractive Index:1.49600 to 1.50200 @ 25.00 °C.
Boiling Point: 267.00 to 268.00 °C. @ 760.00 mm Hg
Boiling Point: 125.00 °C. @ 10.00 mm Hg
Vapor Pressure:0.008000 mmHg @ 25.00 °C. (est)
Flash Point: 234.00 °F. TCC ( 112.22 °C. )
logP (o/w): 3.505 (est)
Soluble in:
 water, 8.831 mg/L @ 25 °C (est)
Insoluble in:
Organoleptic Properties:
Odor Description:at 100.00 %. woody floral
Odor and/or flavor descriptions from others (if found).
Cosmetic Information:
None found
BOC Sciences
For experimental / research use only.
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:
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
IFRA Critical Effect:
IFRA Other Specification: <= 2% Pseudoionone
Recommendation for gamma-ionone usage levels up to:
  0.2000 % in the fragrance concentrate.
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.012 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA): 15.00 (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: --
beverages(nonalcoholic): -10.00000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: --
fruit ices: --
gelatins / puddings: -10.00000
granulated sugar: --
gravies: --
hard candy: -10.00000
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 210: alpha,beta-Unsaturated alicyclic ketones and precursors from chemical subgroup 2.4 of FGE.19[1]
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 210 Revision 2 (FGE.210Rev2): Consideration of genotoxic potential for a,-unsaturated alicyclic ketones and precursors from chemical subgroup 2.4 of FGE.19
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 210 Revision 3 (FGE.210Rev3): Consideration of genotoxic potential for a,-unsaturated alicyclic ketones and precursors from chemical subgroup 2.4 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):79-76-5
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :5363741
National Institute of Allergy and Infectious Diseases:Data
Leffingwell:Chirality or Article
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:79-76-5
Pubchem (cid):5363741
Pubchem (sid):135019590
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
HMDB (The Human Metabolome Database):HMDB34979
Export Tariff Code:2914.23.0000
VCF-Online:VCF Volatile Compounds in Food
Potential Blenders and core components note
None Found
Potential Uses:
None Found
Occurrence (nature, food, other):note
 tamarind fruit
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 tamarind seed
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3-buten-2-one, 4-(2,2-dimethyl-6-methylenecyclohexyl)-, (3E)-
4,2,2-dimethyl-6-methylene cyclohexyl-3-buten-2-one
4-(2,2-dimethyl-6-methylene cyclohexyl)-3-buten-2-one
4,2-methylene-6,6-dimethyl cyclohexyl-3-buten-2-one
4-(2-methylene-6,6-dimethyl cyclohexyl)-3-buten-2-one


PubMed:A general and concise enantioselective divergent approach to 13-alkyl-substituted ionones.
PubMed:Influence of cage confinement on the photochemistry of matrix-isolated E-β-ionone: FT-IR and DFT study.
PubMed:A Practical Chemo-enzymatic Approach to Highly Enantio-Enriched 10-Ethyl-7,8-dihydro-γ-ionone Isomers: A Method for the Synthesis of 4,5-Didehydro-α-Ionone.
PubMed:Use of the plant Bellardia trixago for the enantiospecific synthesis of odorant products.
PubMed:Enantioselective synthesis and olfactory evaluation of bicyclic alpha- and gamma-ionone derivatives: the 3D arrangement of key molecular features relevant to the violet odor of ionones.
PubMed:Fragrance material review on dihydro-gamma-ionone.
Flavouring agent
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