mercaptomethyl pentanone
2-pentanone, 3-mercapto-4-methyl-
Flavouring compound [Flavornet]
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CAS Number: 75832-79-0Picture of molecule3D/inchi
FDA UNII: Search
XlogP3-AA: 1.60 (est)
Molecular Weight: 132.22584000
Formula: C6 H12 O S
NMR Predictor: Predict (works with chrome, Edge or firefox)
Category: information only not used for fragrances or flavors
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
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US Patents: Search
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PubMed: Search
NCBI: Search
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Physical Properties:
Assay: 95.00 to 100.00 % 
Food Chemicals Codex Listed: No
Boiling Point: 168.00 °C. @ 760.00 mm Hg (est)
Vapor Pressure: 1.700000 mmHg @ 25.00 °C. (est)
Flash Point: 132.00 °F. TCC ( 55.40 °C. ) (est)
logP (o/w): 1.740 (est)
Soluble in:
 water, 1.177e+004 mg/L @ 25 °C (est)
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Organoleptic Properties:
Odor Type: berry
 currant black currant  
Odor Description:
at 100.00 %. 
Odor and/or flavor descriptions from others (if found).
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Cosmetic Information:
None found
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 None found
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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
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: information only not used for fragrances or flavors
Recommendation for mercaptomethyl pentanone usage levels up to:
 not for fragrance use.
Recommendation for mercaptomethyl pentanone flavor usage levels up to:
 not for flavor use.
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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 : 19802217
National Institute of Allergy and Infectious Diseases: Data
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NIST Chemistry WebBook: Search Inchi
Pubchem (cid): 19802217
Pubchem (sid): 162910378
Flavornet: 75832-79-0
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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
HMDB (The Human Metabolome Database): Search
FooDB: FDB029648
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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2-pentanone, 3-mercapto-4-methyl-
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PubMed: Direct accurate analysis of cysteinylated and glutathionylated precursors of 4-mercapto-4-methyl-2-pentanone and 3-mercaptohexan-1-ol in must by ultrahigh performance liquid chromatography coupled to mass spectrometry.
PubMed: Influence of volatile thiols in the development of blackcurrant aroma in red wine.
PubMed: New factor characterizing the in-mouth release of odorants (volatile thiols): compositional changes in odorants exhaled from the human nose during drinking.
PubMed: Selective preconcentration of volatile mercaptans in small SPE cartridges: quantitative determination of trace odor-active polyfunctional mercaptans in wine.
PubMed: Improved solid-phase extraction procedure for the isolation and in-sorbent pentafluorobenzyl alkylation of polyfunctional mercaptans. Optimized procedure and analytical applications.
PubMed: Quantitative determination of wine polyfunctional mercaptans at nanogram per liter level by gas chromatography-negative ion mass spectrometric analysis of their pentafluorobenzyl derivatives.
PubMed: Occurrence of polyfunctional thiols in fresh lager beers.
PubMed: Automated analysis of 2-methyl-3-furanthiol and 3-mercaptohexyl acetate at ng L(-1) level by headspace solid-phase microextracion with on-fibre derivatisation and gas chromatography-negative chemical ionization mass spectrometric determination.
PubMed: Synthesis and biological evaluation of 2-thiopyrimidine derivatives.
PubMed: Combinatorial synthesis and sensorial properties of mercapto primary alcohols and analogues.
PubMed: Identification of potent odorants in different green tea varieties using flavor dilution technique.
PubMed: Identification of potent odorants in Japanese green tea (Sen-cha).
PubMed: Odor similarity between stress-inducing odorants in wistar rats.
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