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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 Mass:
74.12 g/mol
Names and Synonyms:
Tert-Butyl Alcohol
2-Propanol, 2-methyl-
tert-Butyl alcohol
2-Methyl-2-propanol
tert-Butanol
1,1-Dimethylethanol
Trimethylcarbinol
Trimethylmethanol
t-Butanol
t-Butanol
2-Hydroxy-2-methylpropane
Tert-Bu-OH
Identifiers:
SMILES:
CC(C)(C)O
InChI:
InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3
Key Properties
Boiling Point
82.41 °C
CAS Common Chemistry
Melting Point
25.7 °C
CAS Common Chemistry
Density
0.80 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 | 74.12 g/mol | CAS Common Chemistry |
| 74.12299999999999 g/mol | RDKit | |
| 74.07316494 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 |
| Molar Refractivity | 21.971799999999995 | RDKit |
