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Alpha-Ketoisocaproic Acid
CAS: 816-66-0 | C6H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
816-66-0
Molecular Formula:
C6H10O3
Molecular Mass:
130.14 g/mol
Names and Synonyms:
Alpha-Ketoisocaproic Acid
Pentanoic acid, 4-methyl-2-oxo-
Valeric acid, 4-methyl-2-oxo-
4-Methyl-2-oxopentanoic acid
α-Ketoisocaproic acid
α-Oxoisocaproic acid
2-Oxoisocaproic acid
2-Oxoleucine
2-Oxo-4-methylvaleric acid
2-Ketoisocaproic acid
2-Oxo-4-methylpentanoic acid
4-Methyl-2-oxovaleric acid
4-Methyl-2-oxopentanoate
Ketoleucine
α-Ketoisocapronic acid
2-keto-4-Methylvaleric acid
Isobutylglyoxylic acid
Ketoisocaproic acid
Identifiers:
SMILES:
CC(C)CC(=O)C(=O)O
InChI:
InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)
Key Properties
Boiling Point
105-107 °C @ Press: 22 Torr
CAS Common Chemistry
Melting Point
6-9 °C
CAS Common Chemistry
Density
1.03 g/cm³
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 | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.0312 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Alpha-Ketoisocaproic_acid | CAS Common Chemistry |
| Boiling Point | 105-107 °C @ Press: 22 Torr | 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 |
| LogP | 0.6861999999999999 | RDKit |
| Molar Refractivity | 32.097799999999985 | RDKit |
