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S-Methyl 3-methylbutanethioate

S-Methyl 3-methylbutanethioate structure

CAS No:
23747-45-7
Formula:
C6H12OS
Chemical Name:
S-Methyl 3-methylbutanethioate
Synonyms:
Butanethioic acid,3-methyl-,S-methyl ester;Butyric acid,3-methylthio-,S-methyl ester;S-Methyl 3-methylbutanethioate
Categories:
Flavors and Fragrances > Synthetic Fragrances

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Description

colourless liquid

S-Methyl 3-methylthiobutyrate is a thiocarboxylic ester.

S-Methyl 3-methylbutanethioate Basic Attributes

Molecular Weight：

132.23

Exact Mass：

132.22

EC Number：

245-863-6

UNII：

UB23WZ59H0

DSSTox ID：

DTXSID3066928

HScode：

2930909090

Characteristics

PSA：

42.37000

XLogP3：

2.13

Density：

1.0±0.1 g/cm3

Boiling Point：

50 °C @ Press: 20 Torr

Flash Point：

44.0±12.3 °C

Refractive Index：

1.456

Water Solubility：

3701 mg/L @ 25 °C (est)|insoluble in water; soluble in peanut oil and ethanol

Vapor Pressure：

0.467mmHg at 25°C

Safety Information

Precautionary statement(s)：

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, P501

Hazard Statements：

H226

GHS Classification：

|Warning|H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]|P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501|Aggregated GHS information provided by 1376 companies from 1 notifications to the ECHA C&L Inventory.

S-Methyl 3-methylbutanethioate Use and Manufacturing

Manufacturing Info：

Butanethioic acid, 3-methyl-, S-methyl ester: ACTIVE

Use Classification：

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

Food Additive Classes：

Flavoring Agents

Computed Properties

Molecular Weight:132.23
XLogP3:1.9
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:3
Exact Mass:132.06088618
Monoisotopic Mass:132.06088618
Topological Polar Surface Area:42.4
Heavy Atom Count:8
Complexity:78.6
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Guide of S-Methyl 3-methylbutanethioate

Description
Basic Attributes
Characteristics
Safety Information
Use and Manufacturing
Computed Properties
Learn More Other Chemicals

S-Methyl 3-methylbutanethioate

SDS

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