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buchu mercaptan acetate

Chemical Structure

General Material Information

Preferred name buchu mercaptan acetate
Trivial Name S-[1-Methyl-1-(4-methyl-2-oxocyclohexyl)ethyl] ethanethioate
Short Description menthone thioacetate
Formula C12 H20 O2 S
CAS Number 94293-57-9
FEMA Number 3809
Flavis Number 12.201
ECHA Number 304-949-4
FDA UNII 6769OB3Z4X
xLogP3-AA 2.50 (est)
NMR Predictor External link
JECFA Food Flavoring 506 menthone-8-thioacetate
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 94293-57-9 ; MENTHONE-8-THIOACETATE
Synonyms
  • 2-(1-acetyl thio-1-methyl ethyl)-5-methyl cyclohexanone
  • 8-acetyl thio-para-menthan-3-one
  • 2-(1-acetylthio-1-methylethyl)-5-methylcyclohexanone
  • 8-acetylthio-p-menthan-3-one
  • 8-( acetylthio)menthone
  • ethanethioic acid S-(1-methyl-1-(4-methyl-2-oxocyclohexyl)ethyl) ester
  • p- menth-3-one-8-thioacetate
  • para- mentha-8-thioacetate-3-one
  • p- mentha-8-thiol-3-one acetate
  • 3-oxo-p- menthan-8-thiyl acetate
  • 3-oxo-para- menthan-8-thiyl acetate
  • 3-oxo-p- menthane-8-thiyl acetate
  • 3-oxo-para- menthane-8-thiyl acetate
  • menthon-8-thioacetate
  • menthone thioacetate
  • menthone-8-thioacetate
  • (1-methyl-1-(4-methyl-2-oxocyclohexyl)ethyl) ethane thioate
  • O-[2-[(1S)-4-methyl-2-oxocyclohexyl]propan-2-yl] ethanethioate
  • sulfox acetate
  • O-[2-[(1S)-4-methyl-2-oxocyclohexyl]propan-2-yl] ethanethioate
  • Ethanethioic acid, S-[1-methyl-1-(4-methyl-2-oxocyclohexyl)ethyl] ester
  • S-[1-Methyl-1-(4-methyl-2-oxocyclohexyl)ethyl] ethanethioate
  • 2-[2-(Acetylsulfanyl)propan-2-yl]-5-methylcyclohexan-1-one

US / EU / FDA / JECFA / FEMA / Scholar / Patents

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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
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
FAO:Menthone-8-thioacetate

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 228.35479736328
Specific gravity @ 20 °C
Pounds per Gallon 8.689 to 8.772
Refractive Index 1.497 to 1.506 @ 20 °C
Boiling Point 305 to 306°C @ 760 mm Hg
Vapor Pressure 0.001 mmHg @ 25 °C
Flash Point TCC Value 138.33 °C TCC
logP (o/w) 2.461 est
Solubility
alcohol Yes
water, 392.2 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Herbal
currant bud black currant bud, catty, fruity, herbal
General comment At 0.10 % in dipropylene glycol. black currant catty fruity herbal
Flavor Type: Fruity
fruity, herbal, tropical
General comment Fruity herbal tropical
Used in blackcurrant, grape, and berry flavours; in desserts at up to 6ppm, bakery and soft confections at 1-2ppm, and in beverages at 0.2ppm to 0.4ppm Buchu

Occurrences

Potential Uses

Applications
Odor purposes Berry, Fruit, Grape
Flavoring purposes Bakery, Currant black currant, Fruit tropical fruit
Other purposes Confection

Safety Information

Safety information

European information :
Most important hazard(s):
Xi - Irritant
R 36 - Irritating to eyes.
S 02 - Keep out of the reach of children.
S 24/25 - Avoid contact with skin and eyes.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 37/39 - Wear suitable gloves and eye/face protection.
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
RIFM Fragrance Material Safety Assessment: Search
IFRA Code of Practice Notification of the 49th Amendment to the IFRA Code of Practice
Recommendation for 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 ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :175606
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:3
O-[2-[(1S)-4-methyl-2-oxocyclohexyl]propan-2-yl] ethanethioate
Chemidplus:0094293579