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Molecule
(±)-3-Hydroxy-4-Methoxymandelic Acid
CAS: 3695-24-7 · C9H10O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3695-24-7
- Molecular Formula
- C9H10O5
- Molecular Mass
- 198.17 g/mol
Identifiers
CAS Registry Number
3695-24-7
SMILES
COc1ccc(C(O)C(=O)O)cc1O
InChI Key
PXMUSCHKJYFZFD-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O5/c1-14-7-3-2-5(4-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)
Names and Synonyms
- (±)-3-Hydroxy-4-Methoxymandelic Acid Common Name
- Benzeneacetic acid, α,3-dihydroxy-4-methoxy- Synonym
- Mandelic acid, 3-hydroxy-4-methoxy- Synonym
- α,3-Dihydroxy-4-methoxybenzeneacetic acid Synonym
- 3-Hydroxy-4-methoxymandelic acid Synonym
- (±)-3-Hydroxy-4-methoxymandelic acid Synonym
- Isovanilmandelic acid Synonym
- (RS)-3-Hydroxy-4-methoxymandelic acid Synonym
- Isovanillyl-dl-mandelic acid Synonym
- 2-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)acetic acid Synonym
- 2-(3′-Hydroxy-4′-methoxyphenyl)-2-hydroxyethanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.17 g/mol | CAS Common Chemistry |
| 198.17399999999998 g/mol | RDKit | |
| 198.174 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(O)C1=CC=C(OC)C(O)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O5/c1-14-7-3-2-5(4-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=PXMUSCHKJYFZFD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 75 °C | CAS Common Chemistry |
| Name | (±)-3-Hydroxy-4-methoxymandelic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 86.99000000000001 Ų | RDKit |
| 86.99 Ų | RDKit | |
| LogP | 0.5187999999999999 | RDKit |
| 0.5188 | RDKit | |
| Molar Refractivity | 47.25440000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 198.05282342 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
100
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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.
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MW = 198.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10O5.
