2-Methylhexane-2-thiol
Basic information
- CAS
1812-50-6- Standard SMILES
CCCCC(C)(C)S- InChIKey
VLZUBQRSSRDWOK-UHFFFAOYSA-N- Molecular formula
- C7H16S
- Average molar mass
- 132.27 g/mol
- Monoisotopic mass
- 132.09727168
Names & identifiers
- Preferred name
- 2-Methylhexane-2-thiol
- IUPAC
- 2-methylhexane-2-thiol
- English name
- 2-methylhexane-2-thiol
- Molecular formula
- C7H16S
- Molecular weight
- 132.27
Names & synonyms
2-Methylhexane-2-thiol1812-50-62-Methyl-2-hexanethiol2-HEXANETHIOL, 2-METHYL-H8D829NG8WEINECS 217-324-5UNII-H8D829NG8WSCHEMBL317233SCHEMBL317234SCHEMBL8413508SCHEMBL27963008SCHEMBL28423536
Show more names
DTXSID201710841,1-Dimethylpentyl hydrosulfide #AKOS006271531NS00025965
Database identifiers
- CAS
1812-50-6- PubChem CID
- 74552
- DTXSID
DTXSID20171084- UNII
- H8D829NG8W
- EC Number
- 217-324-5
- Nikkaji
- J100.455G
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 3
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 57.4
Physicochemical properties
- Melting point
- -92.11 °C · -92.11°C (estimate)
- Boiling point
- 174.25 °C · 174.25°C (estimate)
- Density
- 0.8466 · 0.8466 (estimate)
- refractive index
- 1.4325 · 1.4325 (estimate)
- pka
- 11.38 · 11.38±0.10(Predicted)
- FDA UNII
- 8 D829NG8W · H8D829NG8W
Chemistry & industry
Applications
Usestert-Heptyl mercaptan is found to be one of the main components of squid aroma.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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