Basic information
- CAS
1679-06-7- Standard SMILES
CCCCC(C)S- InChIKey
ABNPJVOPTXYSQW-UHFFFAOYSA-N- Molecular formula
- C6H14S
- Average molar mass
- 118.24 g/mol
- Monoisotopic mass
- 118.08162145
Names & identifiers
- Preferred name
- 2-Hexanethiol
- IUPAC
- hexane-2-thiol
- English name
- 2-hexanethiol
- Molecular formula
- C6H14S
- Molecular weight
- 118.24
Names & synonyms
2-Hexanethiol1679-06-72-hexylmercaptan2-HexylthiolC99TVL98TDFema No. 4782, 2-UNII-C99TVL98TDDTXSID00333966RefChem:87277(+-)-2-HEXANETHIOLDTXCID40285056ABNPJVOPTXYSQW-UHFFFAOYSA-N
Show more names
1-Methylpentyl thioalcohol
hexane-2-thiol1-Methylpentyl hydrosulfide(+/-)-2-HexanethiolSCHEMBL24466SCHEMBL244671-Methylpentyl hydrosulfide #SCHEMBL2351743SCHEMBL2799680
Database identifiers
- CAS
1679-06-7- PubChem CID
- 519310
- DTXSID
DTXSID00333966- UNII
- C99TVL98TD
- EC Number
- 801-677-2
- Nikkaji
- J121.763A
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 3
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 35.2
Experimental & physicochemical properties
SpringerMaterials PropertiesBoiling point
Physicochemical properties
- Melting point
- -147 °C · -147°C
- Boiling point
- 139.1 °C · 139.1°C
- Density
- 0.8302 · 0.8302
- refractive index
- 1.4426 · 1.4426
- FEMA
- 4782 · 4782 | 2(3)-HEXANETHIOL
- pka
- 10.94 · 10.94±0.10(Predicted)
- form
- liquid
- Henry's Law Constant
- 1.2 · 1.2×10-3 mol/(m3Pa) at 25℃, Yaws et al. (2003)
- FDA UNII
- 99 TVL98TD · C99TVL98TD
- Symbol(GHS)
- 7 · GHS07,GHS02
- Signal word
- Warning
- Hazard statements
- 226 · H226-H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501
Safety & regulation
GHS classification
GHS Classification
Warning
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P264, P270, P280, P301+P317, P303+P361+P353, P330, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 11 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS02
- Hazard statements
- H226-H302
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers2 total
江苏艾康生物医药研发有限公司025-58851090 13913916777 · [email protected]
陕西缔都化学有限公司17691182729 17392216275 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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