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(±)-3-Methyl-2-Oxovaleric Acid
CAS: 1460-34-0 | C6H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1460-34-0
Molecular Formula:
C6H10O3
Molecular Mass:
130.14 g/mol
Names and Synonyms:
(±)-3-Methyl-2-Oxovaleric Acid
Pentanoic acid, 3-methyl-2-oxo-
Valeric acid, 3-methyl-2-oxo-
3-Methyl-2-oxopentanoic acid
α-Oxo-β-methylvaleric acid
α-Oxo-β-methyl-n-valeric acid
α-Keto-β-methylvaleric acid
α-keto-β-Methylvaleric acid
2-Oxoisoleucine
2-Oxo-3-methylvaleric acid
α-keto-β-Methyl-n-valeric acid
3-Methyl-2-oxovaleric acid
2-Oxo-3-methyl-n-valeric acid
DL-3-Ethyl-3-methylpyruvic acid
dl-3-Methyl-2-oxovaleric acid
DL-3-Methyl-2-oxopentanoic acid
DL-3-Methyl-2-oxopentanoate
2-Oxo-3-methylpentanoic acid
3-Methyl-2-ketovaleric acid
(±)-3-Methyl-2-oxovaleric acid
2-Oxo-3(RS)-methylvaleric acid
Identifiers:
SMILES:
CCC(C)C(=O)C(=O)O
InChI:
InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)
Key Properties
Boiling Point
78-80 °C @ Press: 12 Torr
CAS Common Chemistry
Melting Point
30 °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 | 130.14 g/mol | CAS Common Chemistry |
| 130.143 g/mol | RDKit | |
| 130.06299418 g/mol | RDKit | |
| Boiling Point | 78-80 °C @ Press: 12 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(=O)C(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=JVQYSWDUAOAHFM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 30 °C | CAS Common Chemistry |
| Name | (±)-3-Methyl-2-oxovaleric acid | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| LogP | 0.6861999999999999 | RDKit |
| Molar Refractivity | 32.097799999999985 | RDKit |
