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Molecule
(±)-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
Identifiers
CAS Registry Number
1460-34-0
SMILES
CCC(C)C(=O)C(=O)O
InChI Key
JVQYSWDUAOAHFM-UHFFFAOYSA-N
InChI
InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)
Names and Synonyms
- (±)-3-Methyl-2-Oxovaleric Acid Common Name
- Pentanoic acid, 3-methyl-2-oxo- Synonym
- Valeric acid, 3-methyl-2-oxo- Synonym
- 3-Methyl-2-oxopentanoic acid Synonym
- α-Oxo-β-methylvaleric acid Synonym
- α-Oxo-β-methyl-n-valeric acid Synonym
- α-Keto-β-methylvaleric acid Synonym
- α-keto-β-Methylvaleric acid Synonym
- 2-Oxoisoleucine Synonym
- 2-Oxo-3-methylvaleric acid Synonym
- α-keto-β-Methyl-n-valeric acid Synonym
- 3-Methyl-2-oxovaleric acid Synonym
- 2-Oxo-3-methyl-n-valeric acid Synonym
- DL-3-Ethyl-3-methylpyruvic acid Synonym
- dl-3-Methyl-2-oxovaleric acid Synonym
- DL-3-Methyl-2-oxopentanoic acid Synonym
- DL-3-Methyl-2-oxopentanoate Synonym
- 2-Oxo-3-methylpentanoic acid Synonym
- 3-Methyl-2-ketovaleric acid Synonym
- (±)-3-Methyl-2-oxovaleric acid Synonym
- 2-Oxo-3(RS)-methylvaleric acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 130.14 g/mol | CAS Common Chemistry |
| 130.143 g/mol | RDKit | |
| 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 |
| 54.37 Ų | RDKit | |
| LogP | 0.6861999999999999 | RDKit |
| 0.6862 | RDKit | |
| Molar Refractivity | 32.097799999999985 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 130.06299418 g/mol | RDKit |
| Boiling Point | 78-80 °C @ 12 Torr | CAS Common Chemistry |
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 = 130.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10O3.
