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3-Methyl-2-Butanol
CAS: 598-75-4 | C5H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
598-75-4
Molecular Formula:
C5H12O
Molecular Weight:
88.14999999999999 g/mol
Names and Synonyms:
3-Methyl-2-Butanol
2-Butanol, 3-methyl-
1,2-Dimethyl-1-propanol
(±)-3-Methyl-2-butanol
(±)-2-Methyl-3-Butanol
NSC 71162
1,2-Dimethylpropyl alcohol
3-Methyl-2-butanol
sec-Isoamyl alcohol
Methylisopropylcarbinol
1,2-Dimethylpropanol
2-Methyl-3-butanol
Identifiers:
SMILES:
CC(C)C(C)O
InChI:
InChI=1S/C5H12O/c1-4(2)5(3)6/h4-6H,1-3H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 88.14999999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 88.088815004 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 20.23 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.0231999999999999 | RDKit |
| cas-name | 3-Methyl-2-butanol None | Legacy Database |
| wikipedia-name | 3-Methyl-2-butanol None | Legacy Database |
| molecular_mass | 88.15 g/mol | Legacy Database |
| density | 0.81 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/3-Methyl-2-butanol None | Legacy Database |
| cas-boiling-point | 112 °C None | Legacy Database |
| cas-canonical-smile | OC(C)C(C)C None | Legacy Database |
| cas-density | 0.810 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H12O/c1-4(2)5(3)6/h4-6H,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=MXLMTQWGSQIYOW-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 92.0-92.5 °C None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 26.518799999999988 | RDKit |
