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4-(Methylthio)-1-butanol

4-(Methylthio)-1-butanol structure

CAS No:
20582-85-8
Formula:
C5H12OS
Chemical Name:
4-(Methylthio)-1-butanol
Synonyms:
1-Butanol,4-(methylthio)-;4-(Methylthio)-1-butanol
Categories:
Chemical Reagents > Organic Reagents

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Description

sulfury,potato, or green vegetable odour

4-(Methylthio)-1-butanol is an aliphatic sulfide.

4-(Methylthio)-1-butanol Basic Attributes

Molecular Weight：

120.21

Exact Mass：

120.21

EC Number：

606-585-4|927-354-7

UNII：

YL87URY6PC

DSSTox ID：

DTXSID60174594

HScode：

2930909090

Characteristics

PSA：

45.53000

XLogP3：

1.12190

Density：

0.98g/cm3

Boiling Point：

81-85 °C @ Press: 3 Torr

Flash Point：

215 °F

Refractive Index：

n20/D 1.487(lit.)

Water Solubility：

1.617e+004 mg/L @ 25 °C (est)|soluble in water and fat

Safety Information

Transport codes：

UN 3334

wgk germany：

GHS Classification：

|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P312, P322, P330, P363, and P501|Aggregated GHS information provided by 114 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

4-(Methylthio)-1-butanol Use and Manufacturing

Use Classification：

Food additives -> Flavoring Agents|Flavoring Agents -> JECFA Flavorings Index

Food Additive Classes：

Flavoring Agents

Computed Properties

Molecular Weight:120.22
XLogP3:0.9
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:4
Exact Mass:120.06088618
Monoisotopic Mass:120.06088618
Topological Polar Surface Area:45.5
Heavy Atom Count:7
Complexity:31.3
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes