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Molecule
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
Identifiers
CAS Registry Number
759-05-7
SMILES
CC(C)C(=O)C(=O)O
InChI Key
QHKABHOOEWYVLI-UHFFFAOYSA-N
InChI
InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)
Names and Synonyms
- Alpha-Ketoisovaleric Acid Common Name
- Butanoic acid, 3-methyl-2-oxo- Synonym
- Butyric acid, 3-methyl-2-oxo- Synonym
- 3-Methyl-2-oxobutanoic acid Synonym
- α-Ketoisovaleric acid Synonym
- 2-Ketoisovaleric acid Synonym
- α-Oxoisovaleric acid Synonym
- 2-Oxoisovaleric acid Synonym
- Dimethylpyruvic acid Synonym
- α-Oxo-β-methylbutyric acid Synonym
- 2-Oxo-3-methylbutanoic acid Synonym
- 2-Oxo-3-methylbutyric acid Synonym
- α-keto-β-Methylbutyric acid Synonym
- α-keto-Isovaleric acid Synonym
- 3-Methyl-2-oxobutyric acid Synonym
- Ketovaline Synonym
- 3-Methyl-2-oxobutyrate Synonym
- Isopropylglyoxylic acid Synonym
- 2-keto-3-Methylbutyric acid Synonym
- 2-keto-Isovaleric acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 116.12 g/mol | CAS Common Chemistry |
| 116.11599999999997 g/mol | RDKit | |
| 116.116 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 |
| 54.37 Ų | RDKit | |
| LogP | 0.2961 | RDKit |
| Molar Refractivity | 27.480799999999988 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 116.047344116 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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MW = 116.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H8O3.
