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S-methyl hexanethioate
hexanethioic acid, S-methyl ester

Supplier Sponsors

Name:S-methyl hexanethioate
CAS Number: 20756-86-9Picture of molecule3D/inchi
FDA UNII:MC7G128ACI
Nikkaji Web:J125.770F
MDL:MFCD03426527
CoE Number:11515
XlogP3-AA:2.60 (est)
Molecular Weight:162.25198000
Formula:C7 H14 O2 S
NMR Predictor:Predict (works with chrome or firefox)
Category:flavoring 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
JECFA Food Flavoring:489 S-methyl hexanethioate
FLAVIS Number:12.156 (Old)
DG SANTE Food Flavourings:12.156 S-methyl hexanethioate
 
Physical Properties:
Appearance:colorless to pale yellow clear liquid (est)
Assay: 95.00 to 100.00
Food Chemicals Codex Listed: No
Specific Gravity:0.82900 to 0.83400 @ 25.00 °C.
Pounds per Gallon - (est).: 6.898 to 6.940
Refractive Index:1.47700 to 1.48200 @ 20.00 °C.
Boiling Point: 118.00 to 121.00 °C. @ 20.00 mm Hg
Boiling Point: 168.00 to 167.00 °C. @ 760.00 mm Hg
Vapor Pressure:0.638000 mmHg @ 25.00 °C. (est)
Flash Point: 140.00 °F. TCC ( 60.00 °C. )
logP (o/w): 2.897 (est)
Soluble in:
 alcohol
 oils
 water, 1066 mg/L @ 25 °C (est)
Insoluble in:
 water
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ethyl hexanoate
furfuryl hexanoate
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heptyl hexanoate
sec-heptyl hexanoate
(E)-3-hexen-1-yl hexanoate
(E)-2-hexen-1-yl hexanoate
(Z)-3-hexen-1-yl hexanoate
hexyl hexanoate
linalyl hexanoate
menthyl hexanoate
3-mercaptohexyl hexanoate
2-methyl butyl hexanoate
methyl hexanoate
neryl hexanoate
octyl hexanoate
(Z)-2-penten-1-yl hexanoate
phenethyl hexanoate
3-phenyl propyl hexanoate
prenyl hexanoate
propyl hexanoate
isopropyl hexanoate
sulfuryl hexanoate
 
Organoleptic Properties:
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
None found
 
Suppliers:
Axsyn
For experimental / research use only.
Hexanoic acid, 6-mercapto-, methyl ester
Axxence Aromatic
METHYL HEXANETHIOATE, Natural, Kosher
Sustainability
BOC Sciences
For experimental / research use only.
S-(Methylthio) hexanoate
Parchem
methyl thiohexanoate
Penta International
S-METHYL HEXANETHIOATE NATURAL 5% IN ETHYL ALCOHOL
Sigma-Aldrich: Aldrich
For experimental / research use only.
Methyl Hexanethioate
 
Safety Information:
Preferred SDS: View
 
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 S-methyl hexanethioate usage levels up to:
 not for fragrance use.
 
Maximised Survey-derived Daily Intakes (MSDI-EU): ND (μg/capita/day)
Structure Class: I
 
Safety References:
European Food Safety Athority(efsa):Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...

European Food Safety Authority (EFSA) reference(s):

Flavouring Group Evaluation 8 (FGE.08)[1]: Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical group 20
View page or View pdf

Flavouring Group Evaluation 8, Revision 1 (FGE.08Rev1): Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical groups 20 and 30
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 8, Revision 3 (FGE.08Rev3): Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical groups 20 and 30
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 08, Revision 4 (FGE.08Rev4): Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical groups 20 and 30
View page or View pdf

EPI System: View
EPA Substance Registry Services (TSCA):20756-86-9
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :75515
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:3
S-methyl hexanethioate
Chemidplus:0002432771
 
References:
 S-methyl hexanethioate
NIST Chemistry WebBook:Search Inchi
Pubchem (cid):75515
Pubchem (sid):135032442
Pherobase:View
 
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
HMDB (The Human Metabolome Database):HMDB39465
FooDB:FDB019069
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
FAO:S-Methyl hexanethioate
 
Potential Blenders and core components note
None Found
 
Potential Uses:
None Found
 
Occurrence (nature, food, other):note
 beer
Search PMC Picture
 durian fruit
Search Trop Picture
 hop oil
Search Trop Picture
 mushroom
Search PMC Picture
 
Synonyms:
 hexanethioic acid, S-methyl ester
 methyl hexane thioate
(methyl thio) hexanoate
 methyl thiohexanoate
S-methyl thiohexanoate
 methyl thiol hexanoate
 methyl-6-mercaptohexanoate
(methylthio)hexanoate
 

Articles:

 None found yet.
 
Notes:
Present in durian fruit (Durio zibethinus), fish oil, beer and hop oil. Flavouring ingredient
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