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Alpha-Ketoisovaleric Acid
CAS: 759-05-7 | C5H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
759-05-7
Molecular Formula:
C5H8O3
Molecular Mass:
116.12 g/mol
Names and Synonyms:
Alpha-Ketoisovaleric Acid
Butanoic acid, 3-methyl-2-oxo-
Butyric acid, 3-methyl-2-oxo-
3-Methyl-2-oxobutanoic acid
α-Ketoisovaleric acid
2-Ketoisovaleric acid
α-Oxoisovaleric acid
2-Oxoisovaleric acid
Dimethylpyruvic acid
α-Oxo-β-methylbutyric acid
2-Oxo-3-methylbutanoic acid
2-Oxo-3-methylbutyric acid
α-keto-β-Methylbutyric acid
α-keto-Isovaleric acid
3-Methyl-2-oxobutyric acid
Ketovaline
3-Methyl-2-oxobutyrate
Isopropylglyoxylic acid
2-keto-3-Methylbutyric acid
2-keto-Isovaleric acid
Identifiers:
SMILES:
CC(C)C(=O)C(=O)O
InChI:
InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)
Key Properties
Boiling Point
170.5 °C
CAS Common Chemistry
Melting Point
31.5 °C
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 | 116.12 g/mol | CAS Common Chemistry |
| 116.11599999999997 g/mol | RDKit | |
| 116.047344116 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Alpha-Ketoisovaleric_acid | CAS Common Chemistry |
| Boiling Point | 170.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(=O)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=QHKABHOOEWYVLI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 31.5 °C | CAS Common Chemistry |
| Name | 3-Methyl-2-oxobutanoic acid | CAS Common Chemistry |
| alpha-Ketoisovaleric acid | CAS Common Chemistry | |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| LogP | 0.2961 | RDKit |
| Molar Refractivity | 27.480799999999988 | RDKit |
