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Pinacol
CAS: 76-09-5 | C6H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
76-09-5
Molecular Formula:
C6H14O2
Molecular Weight:
118.17599999999999 g/mol
Names and Synonyms:
Pinacol
1,1,2,2-Tetramethylethane-1,2-diol
NSC 25943
1,1,2,2-Tetramethylethylene glycol
2,3-Dimethyl-2,3-dihydroxybutane
2,3-Dihydroxy-2,3-dimethylbutane
Tetramethylethylene glycol
Pinacone
Pinacol
2,3-Dimethyl-2,3-butanediol
2,3-Butanediol, 2,3-dimethyl-
Identifiers:
SMILES:
CC(C)(O)C(C)(C)O
InChI:
InChI=1S/C6H14O2/c1-5(2,7)6(3,4)8/h7-8H,1-4H3
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 |
|---|---|---|
| cas-boiling-point | 174.4 °C None | Legacy Database |
| cas-canonical-smile | OC(C)(C)C(O)(C)C None | Legacy Database |
| molecular_mass | 118.18 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Pinacol None | Legacy Database |
| cas-inchi | InChI=1S/C6H14O2/c1-5(2,7)6(3,4)8/h7-8H,1-4H3 None | Legacy Database |
| cas-inchi-key | InChIKey=IVDFJHOHABJVEH-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 43 °C None | Legacy Database |
| cas-name | Pinacol None | Legacy Database |
| wikipedia-name | Pinacol None | Legacy Database |
| LogP | 0.5282 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 118.17599999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 118.099379688 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 | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 40.46 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.59559999999998 | RDKit |
