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6-Mercapto-1-Hexanol
CAS: 1633-78-9 | C6H14OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1633-78-9
Molecular Formula:
C6H14OS
Molecular Mass:
134.24 g/mol
Names and Synonyms:
6-Mercapto-1-Hexanol
1-Hexanol, 6-mercapto-
6-Mercapto-1-hexanol
6-Hydroxy-1-hexanethiol
6-Mercaptohexanol
Mercaptohexanol
1-Mercapto-6-hexanol
6-Hydroxyhexyl mercaptan
Identifiers:
SMILES:
OCCCCCCS
InChI:
InChI=1S/C6H14OS/c7-5-3-1-2-4-6-8/h7-8H,1-6H2
Key Properties
Boiling Point
118-119 °C @ Press: 15 Torr
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 | 134.24 g/mol | CAS Common Chemistry |
| 134.24400000000003 g/mol | RDKit | |
| 134.076536068 g/mol | RDKit | |
| Boiling Point | 118-119 °C @ Press: 15 Torr | CAS Common Chemistry |
| Canonical SMILES | OCCCCCCS | CAS Common Chemistry |
| InChI | InChI=1S/C6H14OS/c7-5-3-1-2-4-6-8/h7-8H,1-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=UGZAJZLUKVKCBM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-Mercapto-1-hexanol | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.4688999999999999 | RDKit |
| Molar Refractivity | 39.406800000000004 | RDKit |
