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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 Mass:
146.30 g/mol
Names and Synonyms:
1-Octanethiol
1-Octanethiol
Octyl mercaptan
n-Octyl mercaptan
1-Mercaptooctane
n-Octanethiol
Octylthiol
1-Octylthiol
n-Octylthiol
1-Octyl mercaptan
NSC 151955
NSC 41903
Thiokalcol 08
O 0025
Identifiers:
SMILES:
CCCCCCCCS
InChI:
InChI=1S/C8H18S/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3
Key Properties
Boiling Point
86 °C @ Press: 15 Torr
CAS Common Chemistry
Melting Point
-49.2 °C
CAS Common Chemistry
Density
0.84 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 146.30 g/mol | CAS Common Chemistry |
| 146.299 g/mol | RDKit | |
| 146.112921576 g/mol | RDKit | |
| Density | 0.84 g/cm³ | CAS Common Chemistry |
| 0.8433 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1-Octanethiol | CAS Common Chemistry |
| Boiling Point | 86 °C @ Press: 15 Torr | 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 |
| Molar Refractivity | 47.22900000000003 | RDKit |
