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Molecule
Isovanillic Acid
CAS: 645-08-9 · C8H8O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 645-08-9
- Molecular Formula
- C8H8O4
- Molecular Mass
- 168.15 g/mol
Identifiers
CAS Registry Number
645-08-9
SMILES
COc1ccc(C(=O)O)cc1O
InChI Key
LBKFGYZQBSGRHY-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O4/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4,9H,1H3,(H,10,11)
Names and Synonyms
- Isovanillic Acid Synonym
- Benzoic acid, 3-hydroxy-4-methoxy- Synonym
- Isovanillic acid Synonym
- p-Anisic acid, 3-hydroxy- Synonym
- 3-Hydroxy-4-methoxybenzoic acid Synonym
- 3-Hydroxy-p-anisic acid Synonym
- 5-Carboxy-2-methoxyphenol Synonym
- 4-Methoxy-3-hydroxybenzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.15 g/mol | CAS Common Chemistry |
| 168.148 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(OC)C(O)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O4/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4,9H,1H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=LBKFGYZQBSGRHY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 154-155 °C | CAS Common Chemistry |
| Name | Isovanillic 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 |
| 1.099 | RDKit | |
| Molar Refractivity | 41.61810000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 168.042258736 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
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100
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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 = 168.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8O4.
