Basic information
- CAS
25265-79-6- Standard SMILES
CCCCCCC(C)S- InChIKey
BZXFEMZFRLXGCY-UHFFFAOYSA-N- Molecular formula
- C8H18S
- Average molar mass
- 146.3 g/mol
- Monoisotopic mass
- 146.11292175
Names & identifiers
- Preferred name
- 2-Octanethiol
- IUPAC
- octane-2-thiol
- English name
- 2-Octanethiol
- Molecular formula
- C8H18S
- Molecular weight
- 146.29
Names & synonyms
2-OCTANETHIOL3001-66-9EINECS 221-086-8NSC 522669DTXSID70871002RefChem:477283DTXCID10818678octane-2-thiol25265-79-6sec-Octanethiol2-OctylthiolEINECS 246-774-5
Show more names
NSC522669SCHEMBL297142SCHEMBL3139935SCHEMBL25362502AKOS009286112NSC-522669DB-021138NS00048135
Database identifiers
- CAS
25265-79-6、3001-66-9- PubChem CID
- 18145
- DTXSID
DTXSID70871002- EC Number
- 221-086-8、246-774-5
- Nikkaji
- J205.293H
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 5
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 52.5
Experimental & physicochemical properties
SpringerMaterials PropertiesBoiling point
Physicochemical properties
- Melting point
- -79 °C · -79°C
- Boiling point
- 195.97 °C · 195.97°C (estimate)
- Density
- 0.8327 · 0.8327
- refractive index
- 1.4481 · 1.4481
- pka
- 10.97 · 10.97±0.25(Predicted)
- Henry's Law Constant
- 9.9 · 9.9×10-4 mol/(m3Pa) at 25℃, Yaws et al. (2003)
- InChI
- InChI=1S/C8H18S/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3
- InChIKey
- BZXFEMZFRLXGCY-UHFFFAOYSA-N
- SMILES
- C(CCCC)CC(S)C
- NIST Chemistry Reference
- 2 · 2-Octanethiol(3001-66-9)
- EPA Substance Registry System
- 2 · 2-Octanethiol (3001-66-9)
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing Information2-Octanethiol: ACTIVE
Suppliers1 total
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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