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3-Mercapto-3-methylbutyl acetate

3-Mercapto-3-methylbutyl acetate structure

CAS No:
50746-09-3
Formula:
C7H14O2S
Chemical Name:
3-Mercapto-3-methylbutyl acetate
Synonyms:
1-Butanol,3-mercapto-3-methyl-,1-acetate;3-Mercapto-3-methylbutyl acetate;3-Mercapto-3-methyl-1-butyl acetate;3-Methyl-3-sulfanylbutyl acetate

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Description

Clear, colourless liquid; Fruit aroma

3-Mercapto-3-methyl-1-butyl acetate is a carboxylic ester.

3-Mercapto-3-methylbutyl acetate Basic Attributes

Molecular Weight：

162.25000

Exact Mass：

162.25

UNII：

8A69461ME8

DSSTox ID：

DTXSID50198789

HScode：

2930909090

Characteristics

PSA：

65.10000

XLogP3：

1.64800

Density：

1.003g/cm3

Boiling Point：

209.5ºC

Flash Point：

85.4ºC

Refractive Index：

1.458

Water Solubility：

slightly|Slightly soluble in water; Soluble in many non-polar solvents|Soluble (in ethanol)

Safety Information

GHS Classification：

|Danger|H301 (11.36%): Toxic if swallowed [Danger Acute toxicity, oral]|P261, P264, P270, P271, P272, P280, P301+P310, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P333+P313, P337+P313, P362, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 89 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

3-M-3MBA

3-Mercapto-3-methylbutyl acetate Use and Manufacturing

Use Classification：

Flavoring Agents -> JECFA Flavorings Index

Food Additive Classes：

Flavoring Agents

Computed Properties

Molecular Weight:162.25
XLogP3:1.4
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:4
Exact Mass:162.07145086
Monoisotopic Mass:162.07145086
Topological Polar Surface Area:27.3
Heavy Atom Count:10
Complexity:121
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Guide of 3-Mercapto-3-methylbutyl acetate

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

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