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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 Mass:
88.11 g/mol
Names and Synonyms:
Isobutyric Acid
Propanoic acid, 2-methyl-
Isobutyric acid
2-Methylpropanoic acid
Dimethylacetic acid
Isopropylformic acid
α-Methylpropionic acid
2-Methylpropionic acid
iso-Butyric acid
Isobutanoic acid
α-Methylpropanoic acid
i-Butyric acid
NSC 62780
2-Propanecarboxylic acid
2-Methyl-1-propanoic acid
Isobutyrates
Identifiers:
SMILES:
CC(C)C(=O)O
InChI:
InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)
Key Properties
Boiling Point
152-155 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
-47 °C
CAS Common Chemistry
Density
0.95 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 | 88.11 g/mol | CAS Common Chemistry |
| 88.10599999999998 g/mol | RDKit | |
| 88.052429496 g/mol | RDKit | |
| Density | 0.95 g/cm³ | CAS Common Chemistry |
| 0.950 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Isobutyric_acid | CAS Common Chemistry |
| Boiling Point | 152-155 °C @ Press: 760 Torr | 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 | RDKit |
