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NSC 99106
CAS: 111-31-9 | C6H14S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
111-31-9
Molecular Formula:
C6H14S
Molecular Weight:
118.24499999999999 g/mol
Names and Synonyms:
NSC 99106
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
Identifiers:
SMILES:
CCCCCCS
InChI:
InChI=1S/C6H14S/c1-2-3-4-5-6-7/h7H,2-6H2,1H3
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 | 118.24499999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 118.08162144799999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 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 | 2.4965000000000015 | RDKit |
| molecular_mass | 118.24 g/mol | Legacy Database |
| density | 0.84 g/cm³ | Legacy Database |
| cas-boiling-point | 151 °C None | Legacy Database |
| cas-canonical-smile | SCCCCCC None | Legacy Database |
| cas-density | 0.8367 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H14S/c1-2-3-4-5-6-7/h7H,2-6H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=PMBXCGGQNSVESQ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -81 °C None | Legacy Database |
| cas-name | 1-Hexanethiol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.995000000000005 | RDKit |
