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Molecule
Α-Ketobutyric Acid
CAS: 600-18-0 · C4H6O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 600-18-0
- Molecular Formula
- C4H6O3
- Molecular Mass
- 102.09 g/mol
Identifiers
CAS Registry Number
600-18-0
SMILES
CCC(=O)C(=O)O
InChI Key
TYEYBOSBBBHJIV-UHFFFAOYSA-N
InChI
InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)
Names and Synonyms
- Α-Ketobutyric Acid Synonym
- Butanoic acid, 2-oxo- Synonym
- Butyric acid, 2-oxo- Synonym
- 2-Oxobutanoic acid Synonym
- Propionylformic acid Synonym
- α-Oxobutyric acid Synonym
- α-Oxo-n-butyric acid Synonym
- 2-Oxobutyric acid Synonym
- α-Ketobutyric acid Synonym
- 2-Ketobutyric acid Synonym
- α-keto-n-Butyric acid Synonym
- 3-Methylpyruvic acid Synonym
- 2-Oxo-n-butyric acid Synonym
- 2-Ketobutanoic acid Synonym
- NSC 60533 Synonym
- α-Oxobutanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 102.09 g/mol | CAS Common Chemistry |
| 102.08899999999998 g/mol | RDKit | |
| 102.089 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/%CE%91-Ketobutyric_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(=O)CC | CAS Common Chemistry |
| InChI | InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=TYEYBOSBBBHJIV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 33 °C | CAS Common Chemistry |
| Name | 2-Oxobutanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| 54.37 Ų | RDKit | |
| LogP | 0.05009999999999998 | RDKit |
| 0.0501 | RDKit | |
| Molar Refractivity | 22.933799999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 102.031694052 g/mol | RDKit |
| Boiling Point | 74-78 °C @ 25 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 102.09 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H6O3.
