2-Methyltetrahydrothiophen-3-one - CAS 13679-85-1

Catalog:	BB008420
Product Name:	2-Methyltetrahydrothiophen-3-one
CAS:	13679-85-1
Synonyms:	2-methyl-3-thiolanone; 2-methylthiolan-3-one

Technical Data

Safety and Hazards

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Computed Properties

IUPAC Name:	2-methylthiolan-3-one
Description:	2-Methyltetrahydrothiophen-3-one (CAS# 13679-85-1) is a dually substituted thiophene with butter and balsamic organoleptic qualities.
Molecular Weight:	116.18
Molecular Formula:	C5H8OS
Canonical SMILES:	CC1C(=O)CCS1
InChI:	InChI=1S/C5H8OS/c1-4-5(6)2-3-7-4/h4H,2-3H2,1H3
InChI Key:	YMZZPMVKABUEBL-UHFFFAOYSA-N
Boiling Point:	82 °C (28 mmHg)
Density:	1.119 g/cm³
Solubility:	insoluble in water; soluble in alcohol, fats
MDL:	MFCD00078280
LogP:	1.08090

Publication Number	Title	Priority Date
CN-113151094-A	Bacillus tequilensis for producing volatile antibacterial gas and application thereof	20210427
WO-2019243869-A1	Protective agent for food products and the like and for curing and/or storage rooms of the same	20180619
EP-3809876-A1	Protective agent for food products and the like and for curing and/or storage rooms of the same	20180619
JP-2018201468-A	Bacteria determination method	20170609
JP-2018201469-A	Bacteria determination device	20170609

PMID	Publication Date	Title	Journal
21417409	20110511	Characterization of odor-active compounds in guava wine	Journal of agricultural and food chemistry
20680979	20100903	The biosynthesis of the aroma volatile 2-methyltetrahydrothiophen-3-one in the bacterium Chitinophaga Fx7914	Chembiochem : a European journal of chemical biology
16187098	20051101	Production of volatile organic compounds (VOCs) by yeasts isolated from the ascocarps of black (Tuber melanosporum Vitt.) and white (Tuber magnatum Pico) truffles	Archives of microbiology
16099313	20050915	Alcohols, esters and heavy sulphur compounds production by pure and mixed cultures of apiculate wine yeasts	International journal of food microbiology
12720398	20030507	GC-olfactometric characterization of aroma volatiles from the thermal degradation of thiamin in model orange juice	Journal of agricultural and food chemistry

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Related Functional Groups

Carbonyl Compounds

[5650-34-0]
Oxiran-2-yl(phenyl)methanone
[51493-02-8]
N-Methyl-N-propylcarbamoyl Chloride
[1035840-45-9]
1-(5-Methoxy-1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid
[1006443-01-1]
1-(5-Nitropyridin-2-yl)-1H-pyrazole-3-carboxylic acid
[832741-29-4]
1-(4-Bromo-5-propylthiophen-2-yl)ethanone
[1016519-61-1]
2-(Methyl-2-pyridylamino)acetic Acid

GHS Hazard Statement:	H302 (95.28%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P301+P312, P330, and P501
Signal Word:	Warning

Complexity:	90.1
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	116.02958605
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	116.02958605
Rotatable Bond Count:	0
Topological Polar Surface Area:	42.4 Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	0.8