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1-(3-(methyl thio)-butyryl)-2,6,6-trimethyl cyclohexene
1-(3-(methylthio)-butyryl)-2,6,6-trimethylcyclohexene

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CAS Number: 68697-67-6Picture of molecule3D/inchi
FDA UNII:2TCW7MIT5C
Molecular Weight:240.40948000
Formula:C14 H24 O S
NMR Predictor:Predict (works with chrome or firefox)
Category:flavoring agents
 
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
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Pubchem Patents:Search
JECFA Food Flavoring:1942 1-(3-(methylthio)-butyryl)-2,6,6-trimethylcyclohexene
FEMA Number:4569 1-(3-(methylthio)-butyryl)-2,6,6-trimethylcyclohexene
FDA:No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm: 1-(3-(METHYLTHIO)-BUTYRYL)-2,6,6-TRIMETHYLCYCLOHEXENE
 
Physical Properties:
Appearance:colorless to yellow clear liquid (est)
Assay: 97.00 to 100.00
Food Chemicals Codex Listed: No
Specific Gravity:0.99300 to 0.99600 @ 20.00 °C.
Pounds per Gallon - (est).: 8.272 to 8.297
Refractive Index:1.50500 to 1.51100 @ 20.00 °C.
Boiling Point: 332.00 to 334.00 °C. @ 760.00 mm Hg
Boiling Point: 112.00 °C. @ 2.00 mm Hg
Vapor Pressure:0.000137 mm/Hg @ 25.00 °C. (est)
Flash Point: 311.00 °F. TCC ( 155.00 °C. )
logP (o/w): 4.520 (est)
Soluble in:
 alcohol
 water, 2.847 mg/L @ 25 °C (est)
Insoluble in:
 water
 
Organoleptic Properties:
Odor Type: fruity
sweet fruity tobacco
Odor Description:sweet fruity tobacco
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
None found
 
Suppliers:
Parchem
1-(3-(methyl thio)-butyryl)-2,6,6-trimethyl cyclohexene
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
 
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: flavoring agents
Recommendation for 1-(3-(methyl thio)-butyryl)-2,6,6-trimethyl cyclohexene 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
 average usual ppmaverage maximum ppm
baked goods: --
beverages(nonalcoholic): --
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: 0.001000.01000
egg products: --
fats / oils: --
fish products: --
frozen dairy: --
fruit ices: 0.005000.01000
gelatins / puddings: 0.001000.00500
granulated sugar: --
gravies: --
hard candy: --
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:
EPI System: View
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :20332432
National Institute of Allergy and Infectious Diseases:Data
3-(methylsulfanyl)-1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-1-butanone
Chemidplus:0068697676
 
References:
 3-(methylsulfanyl)-1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-1-butanone
NIST Chemistry WebBook:Search Inchi
Pubchem (cid):20332432
Pubchem (sid):163640680
 
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
HMDB (The Human Metabolome Database):Search
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
FAO:1-(3-(Methylthio)-butyryl)-2,6,6-trimethylcyclohexene
 
Potential Blenders and core components note
None Found
 
Potential Uses:
None Found
 
Occurrence (nature, food, other):note
 found in nature
 
Synonyms:
3-(methyl thio)-1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-1-butanone
1-(3-(methyl thio)butyryl)-2,6,6-trimethyl cyclohexene
3-(methylthio)-1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-1-butanone
(+/-)-1-(3-(methylthio)-butyryl)-2,6,6-trimethylcyclohexene
1-(3-(methylthio)-butyryl)-2,6,6-trimethylcyclohexene
1-(3-(methylthio)-butyryl)-2,6,6-trimethylcyclohexene, (+/-)
1-(3-(methylthio)butyryl)-2,6,6-trimethylcyclohexene
 

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