3-mercaptopinane
bicyclo[3.1.1]heptane-3-thiol, 2,6,6-trimethyl-
 
Notes:
None found
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CAS Number: 72361-41-2Picture of molecule3D/inchi
ECHA EINECS - REACH Pre-Reg: 276-598-4
FDA UNII: QK04RE823W
Nikkaji Web: J299.095D
CoE Number: 2332
XlogP3-AA: 3.50 (est)
Molecular Weight: 170.31846000
Formula: C10 H18 S
NMR Predictor: Predict (works with chrome, Edge or firefox)
Category: flavoring agents
 
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
Google Scholar: Search
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JECFA Food Flavoring: 520  3-mercaptopinane
FEMA Number: 3503 3-mercaptopinane
FDA:No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm (SATF):977136-05-2 ; 2,3 OR 10-MERCAPTOPINANE
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Physical Properties:
Assay: 95.00 to 100.00 % 
Food Chemicals Codex Listed: No
Boiling Point: 212.00 to  213.00 °C. @ 760.00 mm Hg
Vapor Pressure: 0.248000 mmHg @ 25.00 °C. (est)
Flash Point: 164.00 °F. TCC ( 73.33 °C. )
logP (o/w): 4.427 (est)
Soluble in:
 alcohol
 water, 15.13 mg/L @ 25 °C (est)
Insoluble in:
 water
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Organoleptic Properties:
 
Odor and/or flavor descriptions from others (if found).
 
 
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Cosmetic Information:
None found
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Suppliers:
Parchem
3-mercaptopinane
Chemical Sources Association
Need This Item for Flavor/Food?: You can contact the CSA
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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 3-mercaptopinane 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: 10
Click here to view publication 10
 average usual ppmaverage maximum ppm
baked goods: -0.03000
beverages(nonalcoholic): -0.03000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: -0.03000
egg products: --
fats / oils: --
fish products: --
frozen dairy: -0.02000
fruit ices: -0.02000
gelatins / puddings: -0.01000
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
AIDS Citations: Search
Cancer Citations: Search
Toxicology Citations: Search
EPA Substance Registry Services (TSCA): 72361-41-2
EPA ACToR: Toxicology Data
EPA Substance Registry Services (SRS): Registry
Laboratory Chemical Safety Summary : 175039
National Institute of Allergy and Infectious Diseases: Data
WGK Germany: 3
 2,7,7-trimethylbicyclo[3.1.1]heptane-3-thiol
Chemidplus: 0072361412
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References:
 2,7,7-trimethylbicyclo[3.1.1]heptane-3-thiol
NIST Chemistry WebBook: Search Inchi
Pubchem (cid): 175039
Pubchem (sid): 135260329
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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
HMDB (The Human Metabolome Database): Search
ChemSpider: View
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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
 not found in nature
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Synonyms:
 bicyclo(3.1.1)heptane-3-thiol, 2,6,6-trimethyl-
 bicyclo[3.1.1]heptane-3-thiol, 2,6,6-trimethyl-
2,6,6-trimethyl bicyclo(3.1.1)heptane-3-thiol
2,6,6-trimethylbicyclo(3.1.1)heptane-3-thiol
2,6,6-trimethylbicyclo[3.1.1]heptane-3-thiol
2,7,7-trimethylbicyclo[3.1.1]heptane-3-thiol
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