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Pinacolyl Alcohol
CAS: 464-07-3 | C6H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
464-07-3
Molecular Formula:
C6H14O
Molecular Weight:
102.17699999999999 g/mol
Names and Synonyms:
Pinacolyl Alcohol
1-tert-Butylethanol
1,2,2-Trimethyl-1-propanol
NSC 939
(±)-3,3-Dimethyl-2-butanol
(±)-Pinacolyl alcohol
DL-3,3-Dimethylbutan-2-ol
1-Methyl-2,2-dimethylpropanol
2,2-Dimethyl-3-butanol
tert-Butyl methyl carbinol
3,3-Dimethyl-2-butanol
Pinacolyl alcohol
2-Butanol, 3,3-dimethyl-
Identifiers:
SMILES:
CC(O)C(C)(C)C
InChI:
InChI=1S/C6H14O/c1-5(7)6(2,3)4/h5,7H,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 |
|---|---|---|
| molecular_mass | 102.18 g/mol | Legacy Database |
| density | 0.81 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Pinacolyl_alcohol None | Legacy Database |
| cas-boiling-point | 120 °C None | Legacy Database |
| cas-canonical-smile | OC(C)C(C)(C)C None | Legacy Database |
| cas-density | 0.810 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H14O/c1-5(7)6(2,3)4/h5,7H,1-4H3 None | Legacy Database |
| cas-inchi-key | InChIKey=DFOXKPDFWGNLJU-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 4.8 °C None | Legacy Database |
| cas-name | 3,3-Dimethyl-2-butanol None | Legacy Database |
| wikipedia-name | Pinacolyl alcohol None | Legacy Database |
| LogP | 1.4133 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 102.17699999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 102.104465068 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 | 0 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 | 31.135799999999982 | RDKit |
