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trans-buchu mercaptan acetate

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Name:S-[2-[(1R,4R)-4-methyl-2-oxocyclohexyl]propan-2-yl] ethanethioate
CAS Number: 57074-34-7Picture of molecule3D/inchi
ECHA EINECS - REACH Pre-Reg:260-546-2
Nikkaji Web:J326.465C
XlogP3-AA:2.50 (est)
Molecular Weight:228.35480000
Formula:C12 H20 O2 S
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
FEMA Number:3809 (1R,4R)-menthone-8-thioacetate
FDA:No longer provide for the use of these seven synthetic flavoring substances
Physical Properties:
Assay: 95.00 to 100.00
Food Chemicals Codex Listed: No
Boiling Point: 318.00 to 320.00 °C. @ 760.00 mm Hg
Vapor Pressure:0.000317 mmHg @ 25.00 °C. (est)
Flash Point: 261.00 °F. TCC ( 127.22 °C. )
logP (o/w): 2.571 (est)
Soluble in:
 water, 392.2 mg/L @ 25 °C (est)
Insoluble in:
Organoleptic Properties:
Odor Description:herbal
Odor and/or flavor descriptions from others (if found).
Cosmetic Information:
CosIng:cosmetic data
Cosmetic Uses: perfuming agents
BOC Sciences
For experimental / research use only.
S-[2-(4-methyl-2-oxocyclohexyl)propan-2-yl] ethanethioate
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
Recommendation for trans-buchu mercaptan acetate usage levels up to:
  0.5000 % in the fragrance concentrate.
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: 17
Click here to view publication 17
 average usual ppmaverage maximum ppm
baked goods: 1.0000010.00000
beverages(nonalcoholic): 0.100000.30000
beverages(alcoholic): 0.200005.00000
breakfast cereal: 0.500005.00000
cheese: 0.500005.00000
chewing gum: 5.0000020.00000
condiments / relishes: --
confectionery froastings: 1.0000010.00000
egg products: --
fats / oils: 3.0000040.00000
fish products: --
frozen dairy: 0.2000010.00000
fruit ices: 0.2000010.00000
gelatins / puddings: 0.500005.00000
granulated sugar: --
gravies: --
hard candy: 1.0000010.00000
imitation dairy: 0.2000010.00000
instant coffee / tea: --
jams / jellies: 0.5000010.00000
meat products: --
milk products: 0.2000010.00000
nut products: --
other grains: --
poultry: --
processed fruits: --
processed vegetables: 0.100002.00000
reconstituted vegetables: 0.100002.00000
seasonings / flavors: --
snack foods: --
soft candy: 1.0000010.00000
soups: --
sugar substitutes: --
sweet sauces: 0.200005.00000
Safety References:
EPI System: View
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA Substance Registry Services (TSCA):57074-34-7
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :92649
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:3
S-[2-[(1R,4R)-4-methyl-2-oxocyclohexyl]propan-2-yl] ethanethioate
 S-[2-[(1R,4R)-4-methyl-2-oxocyclohexyl]propan-2-yl] ethanethioate
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:57074-34-7
Pubchem (cid):92649
Pubchem (sid):135049648
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
HMDB (The Human Metabolome Database):HMDB37386
VCF-Online:VCF Volatile Compounds in Food
Potential Blenders and core components note
None Found
Potential Uses:
None Found
Occurrence (nature, food, other):note
 buchu leaf oil
Search Trop Picture
(1R,4R)-buchu mercaptan acetate
(E)-buchu mercaptan acetate
 ethane thioic acid S-(1-methyl-1-((1R,4R)-4-methyl-2-oxocyclohexyl)ethyl) ester
(1theta-trans)-ethane thioic acid S-(1-methyl-1-(4-methyl-2-oxocyclohexyl)ethyl) ester
 menthone-8-thioacetate, (1R,4R)-
S-(1-methyl-1-(4-methyl-2-oxocyclohexyl) ethyl)-(1R-trans) ethanethioate
S-[2-[(1R,4R)-4-methyl-2-oxocyclohexyl]propan-2-yl] ethanethioate
Present in Buchu leaf oil. Flavouring ingredient
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