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Pinacolyl Alcohol
CAS: 464-07-3 | C6H14O
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
464-07-3
Molecular Formula:
C6H14O
Molecular Mass:
102.18 g/mol
Names and Synonyms:
Pinacolyl Alcohol
2-Butanol, 3,3-dimethyl-
Pinacolyl alcohol
3,3-Dimethyl-2-butanol
tert-Butyl methyl carbinol
2,2-Dimethyl-3-butanol
1-Methyl-2,2-dimethylpropanol
DL-3,3-Dimethylbutan-2-ol
(±)-Pinacolyl alcohol
(±)-3,3-Dimethyl-2-butanol
NSC 939
1,2,2-Trimethyl-1-propanol
1-tert-Butylethanol
Identifiers:
SMILES:
CC(O)C(C)(C)C
InChI:
InChI=1S/C6H14O/c1-5(7)6(2,3)4/h5,7H,1-4H3
Key Properties
Boiling Point
120 °C
CAS Common Chemistry
Melting Point
4.8 °C
CAS Common Chemistry
Density
0.81 g/cm³
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 | 102.18 g/mol | CAS Common Chemistry |
| 102.17699999999999 g/mol | RDKit | |
| 102.104465068 g/mol | RDKit | |
| Density | 0.81 g/cm³ | CAS Common Chemistry |
| 0.810 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pinacolyl_alcohol | CAS Common Chemistry |
| Boiling Point | 120 °C | CAS Common Chemistry |
| Canonical SMILES | OC(C)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H14O/c1-5(7)6(2,3)4/h5,7H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DFOXKPDFWGNLJU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 4.8 °C | CAS Common Chemistry |
| Name | 3,3-Dimethyl-2-butanol | CAS Common Chemistry |
| Pinacolyl alcohol | CAS Common Chemistry | |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.4133 | RDKit |
| Molar Refractivity | 31.135799999999982 | RDKit |
