Basic information
- CAS
51755-83-0- Standard SMILES
CCCC(S)CCO- InChIKey
TYZFMFVWHZKYSE-UHFFFAOYSA-N- Molecular formula
- C6H14OS
- Average molar mass
- 134.24 g/mol
- Monoisotopic mass
- 134.07653607
Overview
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 Saccharomyces cerevisiae metabolite and a plant metabolite. It is a primary alcohol and an alkanethiol. It derives from a hydride of a hexane.
Names & identifiers
- Preferred name
- 3-Mercaptohexanol
- IUPAC
- 3-sulfanylhexan-1-ol
- English name
- 3-Mercapto-1-hexanol
- Molecular formula
- C6H14OS
- Molecular weight
- 134.24
Names & synonyms
3-mercapto-1-hexanol51755-83-03-Mercaptohexanol3-sulfanylhexan-1-ol1-Hexanol, 3-mercapto-U3TIX8Z92NFEMA NO. 3850CHEBI:77690DTXSID70866216FEMA NO. 3851, MERCAPTOHEXANOL-RefChem:94545DTXCID80814526
Show more names
FEMA 38503-THIOHEXANOL3-thioyl-1-hexylol
440-730-0610-721-83-mercaptohexan-1-ol3-Thiohexan-1-ol3-Sulphanylhexan-1-olMFCD007925153-Sulfanyl-1-hexanolUNII-U3TIX8Z92N
Database identifiers
- CAS
51755-83-0- PubChem CID
- 521348
- DTXSID
DTXSID70866216- ChEBI
CHEBI:77690- UNII
- U3TIX8Z92N
- EC Number
- 440-730-0、610-721-8、922-990-1
- Nikkaji
- J937.257A
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 21.2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 47.8
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty alcohols [FA05]
FragrancesFragrance Ingredient (3-Mercaptohexanol) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.975-0.980
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; soluble in ethanol and heptane
(in ethanol)
Boiling Point
198.00 °C. @ 760.00 mm Hg
198 °C
Refractive Index1.479-1.489
Physical Descriptionclear liquid
Physicochemical properties
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 7% (100 of 1425) of reports.
Warning
H315 (92.1%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)
Aggregated GHS information provided per 1425 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
This chemical does not meet GHS hazard criteria for 1.4% (1 of 71) of reports.
Hazard information
Regulatory Information
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Status: Active Update: 10-11-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/3164
Status: Active Update: 28-03-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19298
Hazard Classes and Categories
Acute Tox. 4 (53.5%)
Acute Tox. 4 (100%)
Skin Irrit. 2 (92.1%)
Safety data
- wgk
- WGK 3
- tsca
- TSCA listed
- hs_code
- 29420000
- risk_code
- 36/37/38-22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- safety_code
- 37/39-26-39-37-24/25
- Storage Class
- 10 - Combustible liquids
- target organs
- Respiratory system
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information1-Hexanol, 3-mercapto-: ACTIVE
Applications
Uses3-mercapto-1-hexanol (3MH) are compounds potentially responsible for the development of blackcurrant aroma in red wine. 3-mercapto-1-hexanol was the most important odorant of Grenache rosé wine was with a deep impact on the wine fruity and citric notes. 3-Mercaptohexanol is an thiol compound found in various grape juices.
Uses3-Mercaptohexanol is an thiol compound found in various grape juices and wines.
Suppliers100 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]
Related reactions
1 records
Compound notes
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