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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 Weight:
74.12299999999999 g/mol
Names and Synonyms:
Tert-Butyl Alcohol
Common Name
Tert-Bu-OH
Synonym
2-Hydroxy-2-methylpropane
Synonym
t-Butanol
Synonym
t-Butanol
Synonym
Trimethylmethanol
Synonym
Trimethylcarbinol
Synonym
1,1-Dimethylethanol
Synonym
tert-Butanol
Synonym
2-Methyl-2-propanol
Synonym
tert-Butyl alcohol
Synonym
2-Propanol, 2-methyl-
Synonym
Identifiers:
SMILES:
CC(C)(C)O
InChI:
InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
80
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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.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 74.12 g/mol | Legacy Database |
| density | 0.80 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Tert-Butyl_alcohol None | Legacy Database |
| cas-boiling-point | 82.41 °C None | Legacy Database |
| cas-canonical-smile | OC(C)(C)C None | Legacy Database |
| cas-density | 0.8 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=DKGAVHZHDRPRBM-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 25.7 °C None | Legacy Database |
| cas-name | tert-Butanol None | Legacy Database |
| wikipedia-name | tert-Butyl alcohol None | Legacy Database |
| LogP | 0.7771999999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 74.12299999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 74.07316494 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 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 | 21.971799999999995 | RDKit |