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Molecule
4-Methoxymandelic Acid
CAS: 10502-44-0 · C9H10O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10502-44-0
- Molecular Formula
- C9H10O4
- Molecular Mass
- 182.17 g/mol
Identifiers
CAS Registry Number
10502-44-0
SMILES
COc1ccc(C(O)C(=O)O)cc1
InChI Key
ITECRQOOEQWFPE-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O4/c1-13-7-4-2-6(3-5-7)8(10)9(11)12/h2-5,8,10H,1H3,(H,11,12)
Names and Synonyms
- 4-Methoxymandelic Acid Synonym
- Benzeneacetic acid, α-hydroxy-4-methoxy- Synonym
- Mandelic acid, p-methoxy- Synonym
- α-Hydroxy-4-methoxybenzeneacetic acid Synonym
- p-Methoxymandelic acid Synonym
- 4-Methoxymandelic acid Synonym
- 4-Methoxyphenylglycolic acid Synonym
- 2-Hydroxy-2-(4-methoxyphenyl)acetic acid Synonym
- DL-4-Methoxymandelic acid Synonym
- Hydroxy(4-methoxyphenyl)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.17 g/mol | CAS Common Chemistry |
| 182.17499999999998 g/mol | RDKit | |
| 182.175 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(O)C1=CC=C(OC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O4/c1-13-7-4-2-6(3-5-7)8(10)9(11)12/h2-5,8,10H,1H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=ITECRQOOEQWFPE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 108 °C | CAS Common Chemistry |
| Name | 4-Methoxymandelic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.76 Ų | RDKit |
| LogP | 0.8131999999999999 | RDKit |
| 0.8132 | RDKit | |
| Molar Refractivity | 45.58960000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 182.0579088 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 182.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10O4.
