Back to Search
Protocatechuic Aldehyde
CAS: 139-85-5 | C7H6O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
139-85-5
Molecular Formula:
C7H6O3
Molecular Weight:
138.12199999999999 g/mol
Names and Synonyms:
Protocatechuic Aldehyde
4-Formyl-2-hydroxyphenol
3,4-Dihydroxybezaldehyde
4-Formylcatechol
NSC 22961
Catechaldehyde
4-Formyl-1,2-benzenediol
NC 033
1,2-Dihydroxy-4-formylbenzene
Rancinamycin IV
4-Formyl-1,2-dihydroxybenzene
Protocatechuic aldehyde
3,4-Dihydroxybenzenecarbonal
3,4-Dihydroxybenzaldehyde
Protocatechualdehyde
Benzaldehyde, 3,4-dihydroxy-
Identifiers:
SMILES:
O=Cc1ccc(O)c(O)c1
InChI:
InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 138.12 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Protocatechuic_aldehyde None | Legacy Database |
| cas-canonical-smile | O=CC1=CC=C(O)C(O)=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H None | Legacy Database |
| cas-inchi-key | InChIKey=IBGBGRVKPALMCQ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 153 °C (decomp) None | Legacy Database |
| cas-name | 3,4-Dihydroxybenzaldehyde None | Legacy Database |
| wikipedia-name | Protocatechuic aldehyde None | Legacy Database |
| LogP | 0.9102999999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 138.12199999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 138.031694052 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 57.53 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.1591 | RDKit |
