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Α-Ketobutyric Acid
CAS: 600-18-0 | C4H6O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
600-18-0
Molecular Formula:
C4H6O3
Molecular Weight:
102.08899999999998 g/mol
Names and Synonyms:
Α-Ketobutyric Acid
Butanoic acid, 2-oxo-
Butyric acid, 2-oxo-
2-Oxobutanoic acid
Propionylformic acid
α-Oxobutyric acid
α-Oxo-n-butyric acid
2-Oxobutyric acid
α-Ketobutyric acid
2-Ketobutyric acid
α-keto-n-Butyric acid
3-Methylpyruvic acid
2-Oxo-n-butyric acid
2-Ketobutanoic acid
NSC 60533
α-Oxobutanoic acid
Identifiers:
SMILES:
CCC(=O)C(=O)O
InChI:
InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 102.09 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/%CE%91-Ketobutyric_acid None | Legacy Database |
| cas-boiling-point | 74-78 °C @ Press: 25 Torr None | Legacy Database |
| cas-canonical-smile | O=C(O)C(=O)CC None | Legacy Database |
| cas-inchi | InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7) None | Legacy Database |
| cas-inchi-key | InChIKey=TYEYBOSBBBHJIV-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 33 °C None | Legacy Database |
| cas-name | 2-Oxobutanoic acid None | Legacy Database |
| wikipedia-name | α-Ketobutyric acid None | Legacy Database |
| LogP | 0.05009999999999998 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 102.08899999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 102.031694052 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 22.933799999999994 | RDKit |
