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Molecule
4-Hydroxyphenylpyruvic Acid
CAS: 156-39-8 · C9H8O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 156-39-8
- Molecular Formula
- C9H8O4
- Molecular Mass
- 180.16 g/mol
Identifiers
CAS Registry Number
156-39-8
SMILES
O=C(O)C(=O)Cc1ccc(O)cc1
InChI Key
KKADPXVIOXHVKN-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)
Names and Synonyms
- 4-Hydroxyphenylpyruvic Acid Synonym
- Benzenepropanoic acid, 4-hydroxy-α-oxo- Synonym
- Pyruvic acid, (p-hydroxyphenyl)- Synonym
- 4-Hydroxy-α-oxobenzenepropanoic acid Synonym
- 4-Hydroxyphenylpyruvic acid Synonym
- (p-Hydroxyphenyl)pyruvic acid Synonym
- 3-(p-Hydroxyphenyl)-2-oxopropionic acid Synonym
- Testacid Synonym
- 3-(p-Hydroxyphenyl)pyruvic acid Synonym
- HPPA Synonym
- 3-(4-Hydroxyphenyl)pyruvic acid Synonym
- 3-(4-Hydroxyphenyl)-2-oxopropionic acid Synonym
- NSC 100738 Synonym
- NSC 666757 Synonym
- 3-(4-Hydroxyphenyl)-2-oxopropanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.16 g/mol | CAS Common Chemistry |
| 180.159 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/4-Hydroxyphenylpyruvic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(=O)CC1=CC=C(O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=KKADPXVIOXHVKN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 218 °C | CAS Common Chemistry |
| Name | 4-Hydroxyphenylpyruvic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 0.5884 | RDKit |
| Molar Refractivity | 44.453600000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 180.04225873599998 g/mol | RDKit |
| Boiling Point | 123 °C @ 0.03 Torr | CAS Common Chemistry |
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 |
|---|
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 = 180.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8O4.
