mercaptomethyl pentanone

General Material Information

Preferred name	mercaptomethyl pentanone
Trivial Name	4-methyl-3-sulfanylpentan-2-one
Short Description	2-pentanone, 3-mercapto-4-methyl-
Formula	C6 H12 O S
CAS Number	75832-79-0
FDA UNII	Search
xLogP3-AA	1.60 (est)
NMR Predictor	External link
Synonyms	3-mercapto-4-methyl-2-pentanone 4-methyl-3-sulfanylpentan-2-one 2-pentanone, 3-mercapto-4-methyl-

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Literature & References

	4-methyl-3-sulfanylpentan-2-one
NIST Chemistry WebBook:	Search Inchi
Pubchem (cid):	19802217
Pubchem (sid):	162910378
Flavornet:	75832-79-0

Publications by 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.
Influence of volatile thiols in the development of blackcurrant aroma in red wine.
New factor characterizing the in-mouth release of odorants (volatile thiols): compositional changes in odorants exhaled from the human nose during drinking.
Selective preconcentration of volatile mercaptans in small SPE cartridges: quantitative determination of trace odor-active polyfunctional mercaptans in wine.
Improved solid-phase extraction procedure for the isolation and in-sorbent pentafluorobenzyl alkylation of polyfunctional mercaptans. Optimized procedure and analytical applications.
Quantitative determination of wine polyfunctional mercaptans at nanogram per liter level by gas chromatography-negative ion mass spectrometric analysis of their pentafluorobenzyl derivatives.
Occurrence of polyfunctional thiols in fresh lager beers.
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.
Synthesis and biological evaluation of 2-thiopyrimidine derivatives.
Combinatorial synthesis and sensorial properties of mercapto primary alcohols and analogues.
Identification of potent odorants in different green tea varieties using flavor dilution technique.
Identification of potent odorants in Japanese green tea (Sen-cha).
Odor similarity between stress-inducing odorants in wistar rats.

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

PhysChem Properties

Material listed in food chemical codex	No
Molecular weight	132.22584533691
Vapor Pressure	1.7 mmHg @ 25 °C
Flash Point TCC Value	55.4 °C TCC
logP (o/w)	1.74 est
Solubility
water, 1.177e+004 mg/L @ 25 °C (est)	Yes

Organoleptic Properties

Odor Type: Berry
currant black currant
General comment	At 100.00 %. blackcurrant

Safety Information

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

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.

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

4-methyl-3-sulfanylpentan-2-one