4-(Methylthio)-1-butanol - CAS 20582-85-8

Catalog:	BB016079
Product Name:	4-(Methylthio)-1-butanol
CAS:	20582-85-8
Synonyms:	4-methylsulfanylbutan-1-ol

Technical Data

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Computed Properties

IUPAC Name:	4-methylsulfanylbutan-1-ol
Description:	4-(Methylthio)-1-butanol (CAS# 20582-85-8) is a useful research chemical.
Molecular Weight:	120.21
Molecular Formula:	C5H12OS
Canonical SMILES:	CSCCCCO
InChI:	InChI=1S/C5H12OS/c1-7-5-3-2-4-6/h6H,2-5H2,1H3
InChI Key:	JNTVUHZXIJFHAU-UHFFFAOYSA-N
Boiling Point:	95 °C (20 torr)
Density:	0.993 g/mL at 25 °C (lit.)
Appearance:	Sulfury,Potato, Or green vegetable odour
MDL:	MFCD00002973
LogP:	1.12190

Publication Number	Title	Priority Date
US-2015322376-A1	Fragrance Compositions	20140506
WO-2015034478-A1	Scale-inhibiting cocrystals for treatment of a subterranean formation	20130904
WO-2015031381-A1	Cyclosporin analogues for preventing or treating hepatitis c	20130826
WO-2014191047-A1	Olfactory receptors involved in the perception of sweat carboxylic acids and the use thereof	20130531
EP-2931854-A1	Fragrance materials	20121214

PMID	Publication Date	Title	Journal
20806972	20100908	Variation of some fermentative sulfur compounds in Italian 'millesime' classic sparkling wines during aging and storage on lees	Journal of agricultural and food chemistry
18457893	20080610	Heavy sulphur compounds, higher alcohols and esters production profile of Hanseniaspora uvarum and Hanseniaspora guilliermondii grown as pure and mixed cultures in grape must	International journal of food microbiology

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Related Functional Groups

Sulfur Compounds

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[72799-34-9]
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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P312, P322, P330, P363, and P501
Signal Word:	Warning

Complexity:	31.3
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	120.06088618
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	120.06088618
Rotatable Bond Count:	4
Topological Polar Surface Area:	45.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.9