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Molecule
Benzenepropanoic Acid, Α-Oxo-, Sodium Salt (1:1)
CAS: 114-76-1 · C9H8NaO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 114-76-1
- Molecular Formula
- C9H8NaO3
- Molecular Mass
- 187.15 g/mol
Identifiers
CAS Registry Number
114-76-1
SMILES
O=C(O)C(=O)Cc1ccccc1.[Na]
InChI Key
UZVNBCKXIIHMIH-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O3.Na/c10-8(9(11)12)6-7-4-2-1-3-5-7;/h1-5H,6H2,(H,11,12);
Names and Synonyms
- Benzenepropanoic Acid, Α-Oxo-, Sodium Salt (1:1) Synonym
- Benzenepropanoic acid, α-oxo-, sodium salt (1:1) Synonym
- Pyruvic acid, phenyl-, sodium salt Synonym
- Benzenepropanoic acid, α-oxo-, sodium salt Synonym
- Sodium phenylpyruvate Synonym
- Phenylpyruvic acid sodium salt Synonym
- Phenylpyroracemic acid sodium salt Synonym
- β-Phenylpyruvic acid sodium salt Synonym
- Sodium β-phenylpyruvate Synonym
- Sodium 3-phenyl-2-oxopropionate Synonym
- Sodium 2-oxo-3-phenylpropanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 187.15 g/mol | CAS Common Chemistry |
| 188.158 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)C(=O)CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H8O3.Na/c10-8(9(11)12)6-7-4-2-1-3-5-7;/h1-5H,6H2,(H,11,12); | CAS Common Chemistry |
| InChI Key | InChIKey=UZVNBCKXIIHMIH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzenepropanoic acid, α-oxo-, sodium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 54.37 Ų | RDKit |
| LogP | 0.502 | RDKit |
| Molar Refractivity | 48.542800000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 187.03711339599997 g/mol | RDKit |
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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| 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 = 187.15 g/mol. Edit any field — others recompute live.
