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Molecule
Alpha-Ketoisocaproic Acid
CAS: 816-66-0 · C6H10O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 816-66-0
- Molecular Formula
- C6H10O3
- Molecular Mass
- 130.14 g/mol
Identifiers
CAS Registry Number
816-66-0
SMILES
CC(C)CC(=O)C(=O)O
InChI Key
BKAJNAXTPSGJCU-UHFFFAOYSA-N
InChI
InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)
Names and Synonyms
- Alpha-Ketoisocaproic Acid Synonym
- Pentanoic acid, 4-methyl-2-oxo- Synonym
- Valeric acid, 4-methyl-2-oxo- Synonym
- 4-Methyl-2-oxopentanoic acid Synonym
- α-Ketoisocaproic acid Synonym
- α-Oxoisocaproic acid Synonym
- 2-Oxoisocaproic acid Synonym
- 2-Oxoleucine Synonym
- 2-Oxo-4-methylvaleric acid Synonym
- 2-Ketoisocaproic acid Synonym
- 2-Oxo-4-methylpentanoic acid Synonym
- 4-Methyl-2-oxovaleric acid Synonym
- 4-Methyl-2-oxopentanoate Synonym
- Ketoleucine Synonym
- α-Ketoisocapronic acid Synonym
- 2-keto-4-Methylvaleric acid Synonym
- Isobutylglyoxylic acid Synonym
- Ketoisocaproic 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 | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.0312 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Alpha-Ketoisocaproic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(=O)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=BKAJNAXTPSGJCU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 6-9 °C | CAS Common Chemistry |
| Name | 4-Methyl-2-oxovaleric acid | CAS Common Chemistry |
| alpha-Ketoisocaproic 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 | 105-107 °C @ 22 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; density = 1.030 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10O3.
