1-(3-(methyl thio)-butyryl)-2,6,6-trimethyl cyclohexene
1-(3-(methylthio)-butyryl)-2,6,6-trimethylcyclohexene
 
Notes:
None found
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3-(methylsulfanyl)-1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-1-butanone (Click)
CAS Number: 68697-67-6Picture of molecule
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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IBM Patents: Obtain
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 Mainterm: 1-(3-(METHYLTHIO)-BUTYRYL)-2,6,6-TRIMETHYLCYCLOHEXENE
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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
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Organoleptic Properties:
Odor Type: fruity
 sweet  fruity  tobacco  
Odor Description:
sweet fruity tobacco
  
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Cosmetic Information:
None found
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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
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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
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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
Click here to view publication 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: --
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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
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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
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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
Read: Under the conditions of intended use - New developments in the FEMA GRAS program and the safety assessment of flavor ingredients
Read: A GRAS assessment program for flavor ingredients
Read: Sensory testing for flavorings with modifying properties. Food Technology
Read: Criteria for the safety evaluation of flavoring substances
Read: A procedure for the safety evaluation of natural flavor complexes used as ingredients in food: essential oils
Read: FEMA Expert Panel: 30 Years of safety evaluation for the flavor industry
Read: Consumption ratio and food predominance of flavoring materials
FAO: 1-(3-(Methylthio)-butyryl)-2,6,6-trimethylcyclohexene
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Potential Blenders and core components note
 
None Found
 
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Potential Uses:
None Found
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Occurrence (nature, food, other): note
 found in nature
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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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Articles:
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