Back to Search
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
Names and Synonyms:
Vanillylmandelic Acid
Benzeneacetic acid, α,4-dihydroxy-3-methoxy-
Mandelic acid, 4-hydroxy-3-methoxy-
α,4-Dihydroxy-3-methoxybenzeneacetic acid
HMMA
4-Hydroxy-3-methoxymandelic acid
Vanillomandelic acid
Vanillylmandelic acid
Vanilmandelic acid
VMA
Vanillinmandelic acid
(4-Hydroxy-3-methoxyphenyl)glycolic acid
3-Methoxy-4-hydroxyphenylhydroxyacetic acid
4′-Hydroxy-3′-methoxymandelic acid
DL-3-Methoxy-4-hydroxymandelic acid
DL-Vanillylmandelic acid
4-Hydroxy-3-methoxy-DL-mandelic acid
(±)-3-Methoxy-4-hydroxymandelic acid
DL-4-Hydroxy-3-methoxymandelic acid
dl-4-Hydroxy-3-methoxymandelic acid (dl-vanillylmandelic acid)
(±)-4-Hydroxy-3-methoxymandelic acid
DL-Vanillomandelic acid
dl-Vanillomandelic acid
(±)-Vanilmandelic acid
Vanillyl-dl-mandelic acid
2-Hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid
2-(4′-Hydroxy-3′-methoxyphenyl)-2-hydroxyethanoic acid
Identifiers:
SMILES:
COc1cc(C(O)C(=O)O)ccc1O
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)
Key Properties
Melting Point
132 °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 | 198.17 g/mol | CAS Common Chemistry |
| 198.174 g/mol | RDKit | |
| 198.05282342 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 |
| LogP | 0.5187999999999999 | RDKit |
| Molar Refractivity | 47.25440000000002 | RDKit |
