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Molecule
Tert-Butyl Alcohol
CAS: 75-65-0 · C4H10O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 75-65-0
- Molecular Formula
- C4H10O
- Molecular Mass
- 74.12 g/mol
Identifiers
CAS Registry Number
75-65-0
SMILES
CC(C)(C)O
InChI Key
DKGAVHZHDRPRBM-UHFFFAOYSA-N
InChI
InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3
Names and Synonyms
- Tert-Butyl Alcohol Common Name
- 2-Propanol, 2-methyl- Synonym
- tert-Butyl alcohol Synonym
- 2-Methyl-2-propanol Synonym
- tert-Butanol Synonym
- 1,1-Dimethylethanol Synonym
- Trimethylcarbinol Synonym
- Trimethylmethanol Synonym
- t-Butanol Synonym
- t-Butanol Synonym
- 2-Hydroxy-2-methylpropane Synonym
- Tert-Bu-OH Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 74.12 g/mol | CAS Common Chemistry |
| 74.12299999999999 g/mol | RDKit | |
| 74.123 g/mol | RDKit | |
| Density | 0.80 g/cm³ | CAS Common Chemistry |
| 0.8 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tert-Butyl_alcohol | CAS Common Chemistry |
| Boiling Point | 82.41 °C | CAS Common Chemistry |
| Canonical SMILES | OC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DKGAVHZHDRPRBM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 25.7 °C | CAS Common Chemistry |
| Name | tert-Butanol | CAS Common Chemistry |
| tert-Butyl alcohol | CAS Common Chemistry | |
| Heavy Atom Count | 5 | 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 | 0.7771999999999999 | RDKit |
| 0.7772 | RDKit | |
| Molar Refractivity | 21.971799999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 74.07316494 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 74.12 g/mol; density = 0.800 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H10O.
