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Molecule
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
Identifiers
CAS Registry Number
1198-84-1
SMILES
O=C(O)C(O)c1ccc(O)cc1
InChI Key
YHXHKYRQLYQUIH-UHFFFAOYSA-N
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)
Names and Synonyms
- 4-Hydroxymandelic Acid Systematic Name
- α,4-Dihydroxybenzeneacetic acid Synonym
- p-Hydroxymandelic acid Synonym
- 4-Hydroxymandelic acid Synonym
- 4-Hydroxyphenylglycolic acid Synonym
- p-Hydroxyphenylglycolic acid Synonym
- 2-(4-Hydroxyphenyl)-2-hydroxyacetic acid Synonym
- (±)-p-Hydroxymandelic acid Synonym
- DL-p-Hydroxymandelic acid Synonym
- DL-p-Hydroxyphenylglycolic acid Synonym
- (±)-α,4-Dihydroxybenzeneacetic acid Synonym
- (±)-4-Hydroxymandelic acid Synonym
- 4-Hydroxy-DL-mandelic acid Synonym
- DL-4-Hydroxymandelic acid Synonym
- (RS)-p-Hydroxymandelic acid Synonym
- 4′-Hydroxymandelic acid Synonym
- 2-(4′-Hydroxyphenyl)-2-hydroxyethanoic acid Synonym
- 2-Hydroxy-2-(4-hydroxyphenyl)acetic acid Synonym
- Benzeneacetic acid, α,4-dihydroxy- Synonym
- Mandelic acid, p-hydroxy- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.15 g/mol | CAS Common Chemistry |
| 168.148 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 168.04225873599998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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
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MW = 168.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8O4.
