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Molecule
Pyruvic Acid
CAS: 127-17-3 · C3H4O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 127-17-3
- Molecular Formula
- C3H4O3
- Molecular Mass
- 88.06 g/mol
Identifiers
CAS Registry Number
127-17-3
SMILES
CC(=O)C(=O)O
InChI Key
LCTONWCANYUPML-UHFFFAOYSA-N
InChI
InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)
Names and Synonyms
- Pyruvic Acid Synonym
- Propanoic acid, 2-oxo- Synonym
- Pyruvic acid Synonym
- 2-Oxopropanoic acid Synonym
- Acetylformic acid Synonym
- BTS Synonym
- α-Ketopropionic acid Synonym
- Pyroracemic acid Synonym
- 2-Oxopropionic acid Synonym
- NSC 179 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Name | Pyruvic acid | CAS Common Chemistry |
| Molecular Mass | 88.06 g/mol | CAS Common Chemistry |
| 88.06199999999998 g/mol | RDKit | |
| 88.062 g/mol | RDKit | |
| Density | 1.22 g/cm³ | CAS Common Chemistry |
| 1.2227 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pyruvic_acid | CAS Common Chemistry |
| Boiling Point | 54 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=LCTONWCANYUPML-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 13.8 °C | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| 54.37 Ų | RDKit | |
| LogP | -0.34000000000000014 | RDKit |
| -0.34 | RDKit | |
| Molar Refractivity | 18.3168 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 88.016043988 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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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Quick conversion
MW = 88.06 g/mol; density = 1.220 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H4O3.
