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Isobutanol
CAS: 78-83-1 | C4H10O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
78-83-1
Molecular Formula:
C4H10O
Molecular Weight:
74.12299999999999 g/mol
Names and Synonyms:
Isobutanol
Common Name
1-Hydroxy-2-methylpropane
Synonym
1-Methyl-2-propanol
Synonym
NSC 5708
Synonym
1-Isobutanol
Synonym
iso-Butyl alcohol
Synonym
2-Methylpropyl alcohol
Synonym
Isopropyl carbinol
Synonym
Isobutanol
Synonym
2-Methyl-1-propanol
Synonym
Isobutyl alcohol
Synonym
1-Propanol, 2-methyl-
Synonym
Identifiers:
SMILES:
CC(C)CO
InChI:
InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3
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 | 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 | 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 | 0.6347 | RDKit |
| molecular_mass | 74.12 g/mol | Legacy Database |
| density | 0.80 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Isobutanol None | Legacy Database |
| cas-boiling-point | 108 °C None | Legacy Database |
| cas-canonical-smile | OCC(C)C None | Legacy Database |
| cas-density | 0.8018 g/cm3 @ Temp: 24 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=ZXEKIIBDNHEJCQ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -108 °C None | Legacy Database |
| cas-name | Isobutanol None | Legacy Database |
| wikipedia-name | Isobutanol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 21.923799999999996 | RDKit |