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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 Weight:
116.11599999999997 g/mol
Names and Synonyms:
Alpha-Ketoisovaleric Acid
2-keto-Isovaleric acid
2-keto-3-Methylbutyric acid
Isopropylglyoxylic acid
3-Methyl-2-oxobutyrate
Ketovaline
3-Methyl-2-oxobutyric acid
α-keto-Isovaleric acid
α-keto-β-Methylbutyric acid
2-Oxo-3-methylbutyric acid
2-Oxo-3-methylbutanoic acid
α-Oxo-β-methylbutyric acid
Dimethylpyruvic acid
2-Oxoisovaleric acid
α-Oxoisovaleric acid
2-Ketoisovaleric acid
α-Ketoisovaleric acid
3-Methyl-2-oxobutanoic acid
Butyric acid, 3-methyl-2-oxo-
Butanoic acid, 3-methyl-2-oxo-
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)
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 |
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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
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 116.11599999999997 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 116.047344116 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 8 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 2 count | RDKit |
Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 2 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 0 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
Physical Properties
Property | Value | Source |
---|---|---|
LogP | 0.2961 | RDKit |
molecular_mass | 116.12 g/mol | Legacy Database |
wikipedia_url | https://en.wikipedia.org/wiki/Alpha-Ketoisovaleric_acid None | Legacy Database |
cas-boiling-point | 170.5 °C None | Legacy Database |
cas-canonical-smile | O=C(O)C(=O)C(C)C None | Legacy Database |
cas-inchi | InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8) None | Legacy Database |
cas-inchi-key | InChIKey=QHKABHOOEWYVLI-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | 31.5 °C None | Legacy Database |
cas-name | 3-Methyl-2-oxobutanoic acid None | Legacy Database |
wikipedia-name | alpha-Ketoisovaleric acid None | Legacy Database |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 27.480799999999988 | RDKit |