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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 Weight:
146.299 g/mol
Names and Synonyms:
1-Octanethiol
O 0025
Thiokalcol 08
NSC 41903
NSC 151955
1-Octyl mercaptan
n-Octylthiol
1-Octylthiol
Octylthiol
n-Octanethiol
1-Mercaptooctane
n-Octyl mercaptan
Octyl mercaptan
1-Octanethiol
Identifiers:
SMILES:
CCCCCCCCS
InChI:
InChI=1S/C8H18S/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
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.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 146.299 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 146.112921576 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 6 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 3.276700000000003 | RDKit |
| molecular_mass | 146.30 g/mol | Legacy Database |
| density | 0.84 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/1-Octanethiol None | Legacy Database |
| cas-boiling-point | 86 °C @ Press: 15 Torr None | Legacy Database |
| cas-canonical-smile | SCCCCCCCC None | Legacy Database |
| cas-density | 0.8433 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H18S/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=KZCOBXFFBQJQHH-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -49.2 °C None | Legacy Database |
| cas-name | 1-Octanethiol None | Legacy Database |
| wikipedia-name | 1-Octanethiol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 47.22900000000003 | RDKit |
