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3-Sulfanylhexyl acetate

3-Sulfanylhexyl acetate structure

CAS No:
136954-20-6
Formula:
C8H16O2S
Chemical Name:
3-Sulfanylhexyl acetate
Synonyms:
1-Hexanol,3-mercapto-,1-acetate;3-Sulfanylhexyl acetate;3-Mercaptohexyl acetate;3-Mercaptohex-1-yl acetate
Categories:
Flavors and Fragrances > Synthetic Fragrances

Description

ChEBI: An acetate ester obtained by formal O-acetylation of 3-mercaptohexanol.

clear liquid

3-mercaptohexyl acetate is an acetate ester obtained by formal O-acetylation of 3-mercaptohexanol. It has a role as a Saccharomyces cerevisiae metabolite. It is an acetate ester and an alkanethiol. It derives from a 3-mercaptohexanol.

3-Sulfanylhexyl acetate Basic Attributes

Molecular Weight：

176.28

Exact Mass：

176.28

EC Number：

603-987-1

HScode：

2930909090

Characteristics

PSA：

27.3

XLogP3：

2.03810

Appearance：

colorless clear liquid

Density：

0.987±0.06 g/cm3(Predicted)

Boiling Point：

235.7±23.0 °C(Predicted)

Flash Point：

109.8ºC

Refractive Index：

1.4560 to 1.4600

Water Solubility：

284.5 mg/L @ 25 °C (est)|insoluble in water; soluble in ethanol and heptane

Vapor Pressure：

0.0494mmHg at 25°C

Safety Information

Marks：

Hazard note：

Irritant

Precautionary statement(s)：

P280-P301 + P312 + P330-P304 + P340 + P312-P305 + P351 + P338-P337 + P313

Hazard Statements：

H302-H315-H319-H335

GHS Classification：

Not Classified

Drug Information

MeSH Entry Terms：

3-mercaptohexyl acetate

3-Sulfanylhexyl acetate Use and Manufacturing

Uses

3-Sulfanylhexyl Acetate is a precursor of 3-mercaptohexan-1-ol (M225270) found in grape juice.

Manufacturing Info：

1-Hexanol, 3-mercapto-, 1-acetate: ACTIVE|PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Use Classification：

Food additives -> Flavoring Agents|Flavoring Agents -> JECFA Flavorings Index|Fatty Acyls [FA] -> Fatty alcohols [FA05]

Food Additive Classes：

Flavoring Agents

Computed Properties

Molecular Weight:176.28
XLogP3:2.1
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:6
Exact Mass:176.08710092
Monoisotopic Mass:176.08710092
Topological Polar Surface Area:27.3
Heavy Atom Count:11
Complexity:115
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Guide of 3-Sulfanylhexyl acetate

Description
Basic Attributes
Characteristics
Safety Information
Drug Information
Use and Manufacturing
Computed Properties
Recommended Suppliers
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3-Sulfanylhexyl acetate

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