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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 Weight:
88.10599999999998 g/mol
Names and Synonyms:
Isobutyric Acid
Common Name
Isobutyrates
Synonym
2-Methyl-1-propanoic acid
Synonym
2-Propanecarboxylic acid
Synonym
NSC 62780
Synonym
i-Butyric acid
Synonym
α-Methylpropanoic acid
Synonym
Isobutanoic acid
Synonym
iso-Butyric acid
Synonym
2-Methylpropionic acid
Synonym
α-Methylpropionic acid
Synonym
Isopropylformic acid
Synonym
Dimethylacetic acid
Synonym
2-Methylpropanoic acid
Synonym
Isobutyric acid
Synonym
Propanoic acid, 2-methyl-
Synonym
Identifiers:
SMILES:
CC(C)C(=O)O
InChI:
InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 88.11 g/mol | Legacy Database |
| density | 0.95 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Isobutyric_acid None | Legacy Database |
| cas-boiling-point | 152-155 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | O=C(O)C(C)C None | Legacy Database |
| cas-density | 0.950 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6) None | Legacy Database |
| cas-inchi-key | InChIKey=KQNPFQTWMSNSAP-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -47 °C None | Legacy Database |
| cas-name | Isobutyric acid None | Legacy Database |
| wikipedia-name | Isobutyric acid None | Legacy Database |
| LogP | 0.727 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 88.10599999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 88.052429496 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 | 37.3 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 22.473799999999994 | RDKit |