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Molecule
Ethyl Pyruvate
CAS: 617-35-6 · C5H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 617-35-6
- Molecular Formula
- C5H8O3
- Molecular Mass
- 116.12 g/mol
Identifiers
CAS Registry Number
617-35-6
SMILES
CCOC(=O)C(C)=O
InChI Key
XXRCUYVCPSWGCC-UHFFFAOYSA-N
InChI
InChI=1S/C5H8O3/c1-3-8-5(7)4(2)6/h3H2,1-2H3
Names and Synonyms
- Ethyl Pyruvate Synonym
- Propanoic acid, 2-oxo-, ethyl ester Synonym
- Ethyl 2-oxopropanoate Synonym
- Ethyl 2-oxopropionate Synonym
- Ethyl methylglyoxylate Synonym
- 2-Oxopropanoic acid ethyl ester Synonym
- NSC 48386 Synonym
- 2-Oxopropionic acid ethyl ester Synonym
- Methyl ethoxycarbonyl ketone Synonym
- Pyruvic acid, ethyl ester Synonym
- Ethyl pyruvate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 116.12 g/mol | CAS Common Chemistry |
| 116.11599999999999 g/mol | RDKit | |
| 116.116 g/mol | RDKit | |
| Density | 1.06 g/cm³ | CAS Common Chemistry |
| 1.0596 g/cm3 @ 15-16 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ethyl_pyruvate | CAS Common Chemistry |
| Boiling Point | 155 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H8O3/c1-3-8-5(7)4(2)6/h3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XXRCUYVCPSWGCC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -50 °C | CAS Common Chemistry |
| Name | Ethyl pyruvate | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 0.13850000000000007 | RDKit |
| 0.1385 | RDKit | |
| Molar Refractivity | 27.313999999999986 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 116.047344116 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| 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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Quick conversion
MW = 116.12 g/mol; density = 1.060 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H8O3.
