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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 Mass:
74.12 g/mol
Names and Synonyms:
Isobutanol
1-Propanol, 2-methyl-
Isobutyl alcohol
2-Methyl-1-propanol
Isobutanol
Isopropyl carbinol
2-Methylpropyl alcohol
iso-Butyl alcohol
1-Isobutanol
NSC 5708
1-Methyl-2-propanol
1-Hydroxy-2-methylpropane
Identifiers:
SMILES:
CC(C)CO
InChI:
InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3
Key Properties
Boiling Point
108 °C
CAS Common Chemistry
Melting Point
-108 °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 |
| 0.8018 g/cm3 @ Temp: 24 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Isobutanol | CAS Common Chemistry |
| Boiling Point | 108 °C | CAS Common Chemistry |
| Canonical SMILES | OCC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZXEKIIBDNHEJCQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -108 °C | CAS Common Chemistry |
| Name | Isobutanol | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 0.6347 | RDKit |
| Molar Refractivity | 21.923799999999996 | RDKit |
