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(±)-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
Names and Synonyms:
(±)-3,4-Dihydroxymandelic Acid
Benzeneacetic acid, α,3,4-trihydroxy-
Mandelic acid, 3,4-dihydroxy-
α,3,4-Trihydroxybenzeneacetic acid
3,4-Dihydroxymandelic acid
(3,4-Dihydroxyphenyl)glycolic acid
3′,4′-Dihydroxymandelic acid
DOMA
2-(3,4-Dihydroxyphenyl)-2-hydroxyacetic acid
α-Hydroxy-3,4-dihydroxyphenylacetic acid
dl-3,4-Dihydroxymandelic acid
3,4-Dihydroxy-DL-mandelic acid
(±)-3,4-Dihydroxymandelic acid
DL-3,4-Dihydroxymandelic acid
DL-3,4-Dihydroxymadelic acid
3,4-Dihydroxy-dl-mandelic acid
D,L-3,4-Dihydroxymandelic acid
2-(3′,4′-Dihydroxyphenyl)-2-hydroxyethanoic acid
Identifiers:
SMILES:
O=C(O)C(O)c1ccc(O)c(O)c1
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)
Key Properties
Melting Point
137 °C (decomp)
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 | 184.15 g/mol | CAS Common Chemistry |
| 184.147 g/mol | RDKit | |
| 184.03717335599998 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 |
| LogP | 0.21579999999999988 | RDKit |
| Molar Refractivity | 42.36720000000002 | RDKit |
