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S-Methyl thioacetate

S-Methyl thioacetate structure

CAS No:
1534-08-3
Formula:
C3H6OS
Chemical Name:
S-Methyl thioacetate
Synonyms:
Ethanethioic acid,S-methyl ester;Acetic acid,thio-,S-methyl ester;S-Methyl thioacetate;Methanethiol acetate;S-Methyl ethanethioate;S-Methylthioacetic acid;1-(Methylsulfanyl)ethan-1-one
Categories:
Organic Chemistry > Carboxylic Acids and Derivatives

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Description

Liquid

Liquid|colourless to pale yellow liquid

S-methyl thioacetate is a thioester. It derives from an ethanethioic S-acid.

S-Methyl thioacetate Basic Attributes

Molecular Weight：

90.14

Exact Mass：

90.14

EC Number：

216-252-1

UNII：

PF2D4MWX79

DSSTox ID：

DTXSID3073264

HScode：

2930909090

Characteristics

PSA：

42.4

XLogP3：

0.7

Appearance：

Liquid

Density：

1.0170 g/cm³ @ Temp: 25 °C

Boiling Point：

98 °C @ Press: 760 Torr

Flash Point：

12°C

Refractive Index：

1.450

Water Solubility：

soluble in oil and alcohol

Safety Information

Packing level：

Ⅱ

Hazard category：

Transport codes：

1992

hazard class code：

11-20/21/22-36-24-20

safety instructions：

16-23-29-36/37-45-26

Marks：

F,T

Precautionary statement(s)：

P210-P280-P305 + P351 + P338-P312

Hazard Statements：

H225-H311-H319-H332

Drug Information

MeSH Entry Terms：

methyl thioacetate

S-Methyl thioacetate Use and Manufacturing

Use Classification：

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

Food Additive Classes：

Flavoring Agents

Computed Properties

Molecular Weight:90.15
XLogP3:0.7
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:1
Exact Mass:90.01393598
Monoisotopic Mass:90.01393598
Topological Polar Surface Area:42.4
Heavy Atom Count:5
Complexity:42.2
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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