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Vanillic Acid
CAS: 121-34-6 | C8H8O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
121-34-6
Molecular Formula:
C8H8O4
Molecular Mass:
168.15 g/mol
Names and Synonyms:
Vanillic Acid
Benzoic acid, 4-hydroxy-3-methoxy-
Vanillic acid
4-Hydroxy-3-methoxybenzoic acid
VA
3-Methoxy-4-hydroxybenzoic acid
2-Methoxy-4-carboxyphenol
NSC 3987
NSC 674322
m-Methoxy-p-hydroxy-benzoic acid
Methylprotocatechuic acid
4-Carboxyl-2-methoxyphenol
Identifiers:
SMILES:
COc1cc(C(=O)O)ccc1O
InChI:
InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)
Key Properties
Melting Point
211.5 °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 | 168.15 g/mol | CAS Common Chemistry |
| 168.148 g/mol | RDKit | |
| 168.042258736 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Vanillic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1=CC=C(O)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=WKOLLVMJNQIZCI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 211.5 °C | CAS Common Chemistry |
| Name | Vanillic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.76 Ų | RDKit |
| LogP | 1.0989999999999998 | RDKit |
| Molar Refractivity | 41.61810000000002 | RDKit |
