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(±)-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
Names and Synonyms:
(±)-3-Hydroxy-4-Methoxymandelic Acid
Benzeneacetic acid, α,3-dihydroxy-4-methoxy-
Mandelic acid, 3-hydroxy-4-methoxy-
α,3-Dihydroxy-4-methoxybenzeneacetic acid
3-Hydroxy-4-methoxymandelic acid
(±)-3-Hydroxy-4-methoxymandelic acid
Isovanilmandelic acid
(RS)-3-Hydroxy-4-methoxymandelic acid
Isovanillyl-dl-mandelic acid
2-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)acetic acid
2-(3′-Hydroxy-4′-methoxyphenyl)-2-hydroxyethanoic acid
Identifiers:
SMILES:
COc1ccc(C(O)C(=O)O)cc1O
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)
Key Properties
Melting Point
75 °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 | 198.17 g/mol | CAS Common Chemistry |
| 198.17399999999998 g/mol | RDKit | |
| 198.05282342 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 |
| LogP | 0.5187999999999999 | RDKit |
| Molar Refractivity | 47.25440000000002 | RDKit |
