S-Methyl thiobutanoate - CAS 2432-51-1

Catalog:	BB018416
Product Name:	S-Methyl thiobutanoate
CAS:	2432-51-1
Synonyms:	S-methyl butanethioate

Technical Data

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Computed Properties

IUPAC Name:	S-methyl butanethioate
Description:	S-Methyl thiobutanoate (CAS# 2432-51-1 ) is a useful research chemical.
Molecular Weight:	118.20
Molecular Formula:	C5H10OS
Canonical SMILES:	CCCC(=O)SC
InChI:	InChI=1S/C5H10OS/c1-3-4-5(6)7-2/h3-4H2,1-2H3
InChI Key:	GRLJIIJNZJVMGP-UHFFFAOYSA-N
Boiling Point:	142-143 °C (757 torr)
Purity:	95 %
Density:	0.96 g/cm³
Appearance:	Clear yellow liquid
MDL:	MFCD00009872
LogP:	1.67610

Publication Number	Title	Priority Date
CN-113507843-A	Mixtures comprising rare sugars and taste modifying compounds	20190305
WO-2020089641-A1	Aerosolisable formulation	20181101
CN-113163841-A	Aerosol formulation	20181101
EP-3873249-A1	Aerosolisable formulation	20181101
KR-20210080402-A	Aerosolizable formulations	20181101

PMID	Publication Date	Title	Journal
22726261	20120901	Variability in the concentrations of volatile metabolites emitted by genotypically different strains of Pseudomonas aeruginosa	Journal of applied microbiology
19110065	20090301	Carboxylesterase activity, cDNA sequence, and gene expression in malathion susceptible and resistant strains of the cotton aphid, Aphis gossypii	Comparative biochemistry and physiology. Part B, Biochemistry & molecular biology
15016474	20040601	The putative pheromone androstadienone activates cortical fields in the human brain related to social cognition	Neurochemistry international
11928962	20011101	L-methionine degradation potentialities of cheese-ripening microorganisms	The Journal of dairy research

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GHS Hazard Statement:	H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement:	P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501
Signal Word:	Warning

Complexity:	61.1
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	118.04523611
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	118.04523611
Rotatable Bond Count:	3
Topological Polar Surface Area:	42.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.5