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Molecule
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
Identifiers
CAS Registry Number
464-07-3
SMILES
CC(O)C(C)(C)C
InChI Key
DFOXKPDFWGNLJU-UHFFFAOYSA-N
InChI
InChI=1S/C6H14O/c1-5(7)6(2,3)4/h5,7H,1-4H3
Names and Synonyms
- Pinacolyl Alcohol Common Name
- 2-Butanol, 3,3-dimethyl- Synonym
- Pinacolyl alcohol Synonym
- 3,3-Dimethyl-2-butanol Synonym
- tert-Butyl methyl carbinol Synonym
- 2,2-Dimethyl-3-butanol Synonym
- 1-Methyl-2,2-dimethylpropanol Synonym
- DL-3,3-Dimethylbutan-2-ol Synonym
- (±)-Pinacolyl alcohol Synonym
- (±)-3,3-Dimethyl-2-butanol Synonym
- NSC 939 Synonym
- 1,2,2-Trimethyl-1-propanol Synonym
- 1-tert-Butylethanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 102.18 g/mol | CAS Common Chemistry |
| 102.17699999999999 g/mol | RDKit | |
| 102.177 g/mol | RDKit | |
| Density | 0.81 g/cm³ | CAS Common Chemistry |
| 0.810 g/cm3 @ 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 102.104465068 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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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Quick conversion
MW = 102.18 g/mol; density = 0.810 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H14O.
