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Molecule
Vanillylmandelic Acid
CAS: 55-10-7 · C9H10O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 55-10-7
- Molecular Formula
- C9H10O5
- Molecular Mass
- 198.17 g/mol
Identifiers
CAS Registry Number
55-10-7
SMILES
COc1cc(C(O)C(=O)O)ccc1O
InChI Key
CGQCWMIAEPEHNQ-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)
Names and Synonyms
- Vanillylmandelic Acid Common Name
- Benzeneacetic acid, α,4-dihydroxy-3-methoxy- Synonym
- Mandelic acid, 4-hydroxy-3-methoxy- Synonym
- α,4-Dihydroxy-3-methoxybenzeneacetic acid Synonym
- HMMA Synonym
- 4-Hydroxy-3-methoxymandelic acid Synonym
- Vanillomandelic acid Synonym
- Vanillylmandelic acid Synonym
- Vanilmandelic acid Synonym
- VMA Synonym
- Vanillinmandelic acid Synonym
- (4-Hydroxy-3-methoxyphenyl)glycolic acid Synonym
- 3-Methoxy-4-hydroxyphenylhydroxyacetic acid Synonym
- 4′-Hydroxy-3′-methoxymandelic acid Synonym
- DL-3-Methoxy-4-hydroxymandelic acid Synonym
- DL-Vanillylmandelic acid Synonym
- 4-Hydroxy-3-methoxy-DL-mandelic acid Synonym
- (±)-3-Methoxy-4-hydroxymandelic acid Synonym
- DL-4-Hydroxy-3-methoxymandelic acid Synonym
- dl-4-Hydroxy-3-methoxymandelic acid (dl-vanillylmandelic acid) Synonym
- (±)-4-Hydroxy-3-methoxymandelic acid Synonym
- DL-Vanillomandelic acid Synonym
- dl-Vanillomandelic acid Synonym
- (±)-Vanilmandelic acid Synonym
- Vanillyl-dl-mandelic acid Synonym
- 2-Hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid Synonym
- 2-(4′-Hydroxy-3′-methoxyphenyl)-2-hydroxyethanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.17 g/mol | CAS Common Chemistry |
| 198.174 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Vanillylmandelic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(O)C1=CC=C(O)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=CGQCWMIAEPEHNQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 132 °C (decomp) | CAS Common Chemistry |
| Name | Vanillylmandelic 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
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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.
External Resources
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MW = 198.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10O5.
