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Molecule
1-Octanethiol
CAS: 111-88-6 · C8H18S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 111-88-6
- Molecular Formula
- C8H18S
- Molecular Mass
- 146.30 g/mol
Identifiers
CAS Registry Number
111-88-6
SMILES
CCCCCCCCS
InChI Key
KZCOBXFFBQJQHH-UHFFFAOYSA-N
InChI
InChI=1S/C8H18S/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3
Names and Synonyms
- 1-Octanethiol Systematic Name
- 1-Octanethiol Synonym
- Octyl mercaptan Synonym
- n-Octyl mercaptan Synonym
- 1-Mercaptooctane Synonym
- n-Octanethiol Synonym
- Octylthiol Synonym
- 1-Octylthiol Synonym
- n-Octylthiol Synonym
- 1-Octyl mercaptan Synonym
- NSC 151955 Synonym
- NSC 41903 Synonym
- Thiokalcol 08 Synonym
- O 0025 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 146.30 g/mol | CAS Common Chemistry |
| 146.299 g/mol | RDKit | |
| 146.292 g/mol | chempirical lib | |
| Density | 0.84 g/cm³ | CAS Common Chemistry |
| 0.8433 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1-Octanethiol | CAS Common Chemistry |
| Canonical SMILES | SCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H18S/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KZCOBXFFBQJQHH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -49.2 °C | CAS Common Chemistry |
| Name | 1-Octanethiol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.276700000000003 | RDKit |
| 3.2767 | RDKit | |
| Molar Refractivity | 47.22900000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 146.112921576 g/mol | RDKit |
| Boiling Point | 86 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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Quick conversion
MW = 146.30 g/mol; density = 0.840 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H18S.
