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Phenylpyruvic acid
CAS: 156-06-9 | C9H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 156-06-9
- Molecular Formula
- C9H8O3
- Molecular Mass
- 164.16 g/mol
Identifiers
CAS Registry Number
156-06-9
SMILES
O=C(O)C(=O)Cc1ccccc1
InChI Key
BTNMPGBKDVTSJY-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)
Names and Synonyms
- Phenylpyruvic acid Synonym
- 3-Phenylpyruvic acid Synonym
- β-Phenylpyruvic acid Synonym
- Phenylpyruvic Acid Synonym
- Benzenepropanoic acid, α-oxo- Synonym
- Pyruvic acid, phenyl- Synonym
- α-Oxobenzenepropanoic acid Synonym
- 2-Oxo-3-phenylpropanoic acid Synonym
- 3-Phenyl-2-oxopropanoic acid Synonym
- Phenylpyroracemic acid Synonym
- 2-Oxo-3-phenylpropionic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.16 g/mol | CAS Common Chemistry |
| Wikipedia Url | https://en.wikipedia.org/wiki/Phenylpyruvic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(=O)CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H8O3/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=BTNMPGBKDVTSJY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 157 °C | CAS Common Chemistry |
| Name | Phenylpyruvic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 0.8828 | RDKit |
| 0.97 | chempirical lib | |
| Molar Refractivity | 42.788800000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 164.04734411599998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
80
60
40
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
Related
Related molecules
Other compounds with formula C9H8O3.
