Back to Search
Molecule
3,4-Dihydroxy-5-Methoxybenzaldehyde
CAS: 3934-87-0 · C8H8O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3934-87-0
- Molecular Formula
- C8H8O4
- Molecular Mass
- 168.15 g/mol
Identifiers
CAS Registry Number
3934-87-0
SMILES
COc1cc(C=O)cc(O)c1O
InChI Key
RRKMWVISRMWBAL-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O4/c1-12-7-3-5(4-9)2-6(10)8(7)11/h2-4,10-11H,1H3
Names and Synonyms
- 3,4-Dihydroxy-5-Methoxybenzaldehyde Synonym
- Benzaldehyde, 3,4-dihydroxy-5-methoxy- Synonym
- Protocatechualdehyde, 5-methoxy- Synonym
- 3,4-Dihydroxy-5-methoxybenzaldehyde Synonym
- 5-Hydroxyvanillin Synonym
- 4,5-Dihydroxy-3-methoxybenzaldehyde Synonym
- NSC 16679 Synonym
- 3-Methoxy-4,5-dihydroxybenzaldehyde 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=CC1=CC(O)=C(O)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O4/c1-12-7-3-5(4-9)2-6(10)8(7)11/h2-4,10-11H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RRKMWVISRMWBAL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 129-131 °C | CAS Common Chemistry |
| Name | 3,4-Dihydroxy-5-methoxybenzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.76 Ų | RDKit |
| LogP | 0.9188999999999996 | RDKit |
| 0.9189 | RDKit | |
| Molar Refractivity | 41.71110000000002 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
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
Convert
Quick conversion
MW = 168.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8O4.
