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Molecule
(±)-3,4-Dihydroxymandelic Acid
CAS: 14883-87-5 · C8H8O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 14883-87-5
- Molecular Formula
- C8H8O5
- Molecular Mass
- 184.15 g/mol
Identifiers
CAS Registry Number
14883-87-5
SMILES
O=C(O)C(O)c1ccc(O)c(O)c1
InChI Key
RGHMISIYKIHAJW-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O5/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,9-11H,(H,12,13)
Names and Synonyms
- (±)-3,4-Dihydroxymandelic Acid Systematic Name
- Benzeneacetic acid, α,3,4-trihydroxy- Synonym
- Mandelic acid, 3,4-dihydroxy- Synonym
- α,3,4-Trihydroxybenzeneacetic acid Synonym
- 3,4-Dihydroxymandelic acid Synonym
- (3,4-Dihydroxyphenyl)glycolic acid Synonym
- 3′,4′-Dihydroxymandelic acid Synonym
- DOMA Synonym
- 2-(3,4-Dihydroxyphenyl)-2-hydroxyacetic acid Synonym
- α-Hydroxy-3,4-dihydroxyphenylacetic acid Synonym
- dl-3,4-Dihydroxymandelic acid Synonym
- 3,4-Dihydroxy-DL-mandelic acid Synonym
- (±)-3,4-Dihydroxymandelic acid Synonym
- DL-3,4-Dihydroxymandelic acid Synonym
- DL-3,4-Dihydroxymadelic acid Synonym
- 3,4-Dihydroxy-dl-mandelic acid Synonym
- D,L-3,4-Dihydroxymandelic acid Synonym
- 2-(3′,4′-Dihydroxyphenyl)-2-hydroxyethanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 184.15 g/mol | CAS Common Chemistry |
| 184.147 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(O)C1=CC=C(O)C(O)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O5/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,9-11H,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=RGHMISIYKIHAJW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 137 °C (decomp) | CAS Common Chemistry |
| Name | (±)-3,4-Dihydroxymandelic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 97.99000000000001 Ų | RDKit |
| 97.99 Ų | RDKit | |
| LogP | 0.21579999999999988 | RDKit |
| 0.2158 | RDKit | |
| Molar Refractivity | 42.36720000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 184.03717335599998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 184.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8O5.
