Back to Search
Molecule
Isobutyric Acid
CAS: 79-31-2 · C4H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 79-31-2
- Molecular Formula
- C4H8O2
- Molecular Mass
- 88.11 g/mol
Identifiers
CAS Registry Number
79-31-2
SMILES
CC(C)C(=O)O
InChI Key
KQNPFQTWMSNSAP-UHFFFAOYSA-N
InChI
InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)
Names and Synonyms
- Isobutyric Acid Common Name
- Propanoic acid, 2-methyl- Synonym
- Isobutyric acid Synonym
- 2-Methylpropanoic acid Synonym
- Dimethylacetic acid Synonym
- Isopropylformic acid Synonym
- α-Methylpropionic acid Synonym
- 2-Methylpropionic acid Synonym
- iso-Butyric acid Synonym
- Isobutanoic acid Synonym
- α-Methylpropanoic acid Synonym
- i-Butyric acid Synonym
- NSC 62780 Synonym
- 2-Propanecarboxylic acid Synonym
- 2-Methyl-1-propanoic acid Synonym
- Isobutyrates Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 88.11 g/mol | CAS Common Chemistry |
| 88.10599999999998 g/mol | RDKit | |
| 88.106 g/mol | RDKit | |
| Density | 0.95 g/cm³ | CAS Common Chemistry |
| 0.950 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Isobutyric_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=KQNPFQTWMSNSAP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -47 °C | CAS Common Chemistry |
| Name | Isobutyric acid | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 0.727 | RDKit |
| Molar Refractivity | 22.473799999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 88.052429496 g/mol | RDKit |
| Boiling Point | 152-155 °C @ 760 Torr | CAS Common Chemistry |
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
Convert
Quick conversion
MW = 88.11 g/mol; density = 0.950 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H8O2.
