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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
Names and Synonyms:
4-Hydroxyphenylpyruvic Acid
Benzenepropanoic acid, 4-hydroxy-α-oxo-
Pyruvic acid, (p-hydroxyphenyl)-
4-Hydroxy-α-oxobenzenepropanoic acid
4-Hydroxyphenylpyruvic acid
(p-Hydroxyphenyl)pyruvic acid
3-(p-Hydroxyphenyl)-2-oxopropionic acid
Testacid
3-(p-Hydroxyphenyl)pyruvic acid
HPPA
3-(4-Hydroxyphenyl)pyruvic acid
3-(4-Hydroxyphenyl)-2-oxopropionic acid
NSC 100738
NSC 666757
3-(4-Hydroxyphenyl)-2-oxopropanoic acid
Identifiers:
SMILES:
O=C(O)C(=O)Cc1ccc(O)cc1
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)
Key Properties
Boiling Point
123 °C @ Press: 0.03 Torr
CAS Common Chemistry
Melting Point
218 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.16 g/mol | CAS Common Chemistry |
| 180.159 g/mol | RDKit | |
| 180.04225873599998 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/4-Hydroxyphenylpyruvic_acid | CAS Common Chemistry |
| Boiling Point | 123 °C @ Press: 0.03 Torr | 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 | RDKit |
