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Molecule
Isobutanol
CAS: 78-83-1 · C4H10O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 78-83-1
- Molecular Formula
- C4H10O
- Molecular Mass
- 74.12 g/mol
Identifiers
CAS Registry Number
78-83-1
SMILES
CC(C)CO
InChI Key
ZXEKIIBDNHEJCQ-UHFFFAOYSA-N
InChI
InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3
Names and Synonyms
- Isobutanol Common Name
- 1-Propanol, 2-methyl- Synonym
- Isobutyl alcohol Synonym
- 2-Methyl-1-propanol Synonym
- Isobutanol Synonym
- Isopropyl carbinol Synonym
- 2-Methylpropyl alcohol Synonym
- iso-Butyl alcohol Synonym
- 1-Isobutanol Synonym
- NSC 5708 Synonym
- 1-Methyl-2-propanol Synonym
- 1-Hydroxy-2-methylpropane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 74.12 g/mol | CAS Common Chemistry |
| 74.12299999999999 g/mol | RDKit | |
| 74.123 g/mol | RDKit | |
| Density | 0.80 g/cm³ | CAS Common Chemistry |
| 0.8018 g/cm3 @ 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 74.07316494 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 74.12 g/mol; density = 0.800 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H10O.
