Back to Search
1-Hexanethiol
CAS: 111-31-9 | C6H14S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
111-31-9
Molecular Formula:
C6H14S
Molecular Mass:
118.24 g/mol
Names and Synonyms:
1-Hexanethiol
1-Hexanethiol
Hexanethiol
Hexyl mercaptan
Hexan-1-thiol
n-Hexyl mercaptan
n-Hexylthiol
Hexylthiol
n-Hexanethiol
1-Hexyl mercaptan
1-Mercaptohexane
1-Hexylthiol
NSC 99106
Identifiers:
SMILES:
CCCCCCS
InChI:
InChI=1S/C6H14S/c1-2-3-4-5-6-7/h7H,2-6H2,1H3
Key Properties
Boiling Point
151 °C
CAS Common Chemistry
Melting Point
-81 °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 | 118.24 g/mol | CAS Common Chemistry |
| 118.24499999999999 g/mol | RDKit | |
| 118.08162144799999 g/mol | RDKit | |
| Density | 0.84 g/cm³ | CAS Common Chemistry |
| 0.8367 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 151 °C | CAS Common Chemistry |
| Canonical SMILES | SCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H14S/c1-2-3-4-5-6-7/h7H,2-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PMBXCGGQNSVESQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -81 °C | CAS Common Chemistry |
| Name | 1-Hexanethiol | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.4965000000000015 | RDKit |
| Molar Refractivity | 37.995000000000005 | RDKit |
