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3-Mercaptohexanol
CAS: 51755-83-0 | C6H14OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
51755-83-0
Molecular Formula:
C6H14OS
Molecular Weight:
134.244 g/mol
Names and Synonyms:
3-Mercaptohexanol
3-Sulfanylhexan-1-ol
3-Mercaptohexanol
3-Mercapto-1-hexanol
1-Hexanol, 3-mercapto-
Identifiers:
SMILES:
CCCC(S)CCO
InChI:
InChI=1S/C6H14OS/c1-2-3-6(8)4-5-7/h6-8H,2-5H2,1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 134.24 g/mol | Legacy Database |
| cas-canonical-smile | OCCC(S)CCC None | Legacy Database |
| cas-inchi | InChI=1S/C6H14OS/c1-2-3-6(8)4-5-7/h6-8H,2-5H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=TYZFMFVWHZKYSE-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-Mercaptohexanol None | Legacy Database |
| LogP | 1.4672999999999998 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 134.244 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 134.076536068 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 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 | 20.23 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 39.384800000000006 | RDKit |
