Back to Search
4-Hydroxymandelic Acid
CAS: 1198-84-1 | C8H8O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1198-84-1
Molecular Formula:
C8H8O4
Molecular Mass:
168.15 g/mol
Names and Synonyms:
4-Hydroxymandelic Acid
α,4-Dihydroxybenzeneacetic acid
p-Hydroxymandelic acid
4-Hydroxymandelic acid
4-Hydroxyphenylglycolic acid
p-Hydroxyphenylglycolic acid
2-(4-Hydroxyphenyl)-2-hydroxyacetic acid
(±)-p-Hydroxymandelic acid
DL-p-Hydroxymandelic acid
DL-p-Hydroxyphenylglycolic acid
(±)-α,4-Dihydroxybenzeneacetic acid
(±)-4-Hydroxymandelic acid
4-Hydroxy-DL-mandelic acid
DL-4-Hydroxymandelic acid
(RS)-p-Hydroxymandelic acid
4′-Hydroxymandelic acid
2-(4′-Hydroxyphenyl)-2-hydroxyethanoic acid
2-Hydroxy-2-(4-hydroxyphenyl)acetic acid
Benzeneacetic acid, α,4-dihydroxy-
Mandelic acid, p-hydroxy-
Identifiers:
SMILES:
O=C(O)C(O)c1ccc(O)cc1
InChI:
InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)
Key Properties
Melting Point
105-106 °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 | 168.15 g/mol | CAS Common Chemistry |
| 168.148 g/mol | RDKit | |
| 168.04225873599998 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/4-Hydroxymandelic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(O)C1=CC=C(O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=YHXHKYRQLYQUIH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 105-106 °C | CAS Common Chemistry |
| Name | (±)-4-Hydroxymandelic acid | CAS Common Chemistry |
| 4-Hydroxymandelic acid | CAS Common Chemistry | |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 77.76 Ų | RDKit |
| LogP | 0.5102 | RDKit |
| Molar Refractivity | 40.702400000000026 | RDKit |
