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3-Mercaptohexanol

3-Mercaptohexanol structure

CAS No:
51755-83-0
Formula:
C6H14OS
Chemical Name:
3-Mercaptohexanol
Synonyms:
1-Hexanol,3-mercapto-;3-Mercapto-1-hexanol;3-Mercaptohexanol;3-Sulfanylhexan-1-ol
Categories:
Flavors and Fragrances > Synthetic Fragrances

Description

clear colorless liquid

clear liquid

3-mercaptohexanol is an alkanethiol that is hexane substituted at positions 1 and 3 by hydroxy and sulfanyl groups respectively. It has a role as a flavouring agent, a plant metabolite and a Saccharomyces cerevisiae metabolite. It is a primary alcohol and an alkanethiol. It derives from a hydride of a hexane.

3-Mercaptohexanol Basic Attributes

Molecular Weight：

134.24

Exact Mass：

134.24

BRN：

1846873

EC Number：

-0

HScode：

2930909090

Characteristics

PSA：

21.2

XLogP3：

1.5

Appearance：

Clear colorless Liquid

Density：

0.97

Boiling Point：

250 °C

Flash Point：

100°C

Refractive Index：

1.479-1.481

Water Solubility：

H2O: Insoluble

Safety Information

Packing level：

Ⅲ

Transport codes：

3082

hazard class code：

36/37/38-22

safety instructions：

37/39-26-39-37-24/25

Marks：

Xi,Xn

Precautionary statement(s)：

P264, P280, P302+P352, P321, P332+P313, P362

Hazard Statements：

H315

GHS Classification：

|Warning|H302 (54.29%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 71 companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P264, P270, P273, P301+P312, P330, P391, and P501|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.|H315 (99.85%): Causes skin irritation [Warning Skin corrosion/irritation]|P264, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, and P362|Aggregated GHS information provided by 1423 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

3-mercaptohexan-1-ol|3-mercaptohexanol

3-Mercaptohexanol Use and Manufacturing

Uses

3-Mercaptohexanol is an thiol compound found in various grape juices and wines.

Manufacturing Info：

1-Hexanol, 3-mercapto-: 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:134.24
XLogP3:1.5
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:4
Exact Mass:134.07653624
Monoisotopic Mass:134.07653624
Topological Polar Surface Area:21.2
Heavy Atom Count:8
Complexity:47.8
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Guide of 3-Mercaptohexanol

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

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