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Molecule
6-Mercapto-1-Hexanol
CAS: 1633-78-9 · C6H14OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1633-78-9
- Molecular Formula
- C6H14OS
- Molecular Mass
- 134.24 g/mol
Identifiers
CAS Registry Number
1633-78-9
SMILES
OCCCCCCS
InChI Key
UGZAJZLUKVKCBM-UHFFFAOYSA-N
InChI
InChI=1S/C6H14OS/c7-5-3-1-2-4-6-8/h7-8H,1-6H2
Names and Synonyms
- 6-Mercapto-1-Hexanol Systematic Name
- 1-Hexanol, 6-mercapto- Synonym
- 6-Mercapto-1-hexanol Synonym
- 6-Hydroxy-1-hexanethiol Synonym
- 6-Mercaptohexanol Synonym
- Mercaptohexanol Synonym
- 1-Mercapto-6-hexanol Synonym
- 6-Hydroxyhexyl mercaptan Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 134.24 g/mol | CAS Common Chemistry |
| 134.24400000000003 g/mol | RDKit | |
| 134.244 g/mol | RDKit | |
| 134.237 g/mol | chempirical lib | |
| 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 |
| 1.4689 | RDKit | |
| Molar Refractivity | 39.406800000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 134.076536068 g/mol | RDKit |
| Boiling Point | 118-119 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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.
External Resources
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MW = 134.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H14OS.
