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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 Mass:
138.12 g/mol
Names and Synonyms:
Protocatechuic Aldehyde
Benzaldehyde, 3,4-dihydroxy-
Protocatechualdehyde
3,4-Dihydroxybenzaldehyde
3,4-Dihydroxybenzenecarbonal
Protocatechuic aldehyde
4-Formyl-1,2-dihydroxybenzene
Rancinamycin IV
1,2-Dihydroxy-4-formylbenzene
NC 033
4-Formyl-1,2-benzenediol
Catechaldehyde
NSC 22961
4-Formylcatechol
3,4-Dihydroxybezaldehyde
4-Formyl-2-hydroxyphenol
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
Key Properties
Melting Point
153 °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 | 138.12 g/mol | CAS Common Chemistry |
| 138.12199999999999 g/mol | RDKit | |
| 138.031694052 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Protocatechuic_aldehyde | CAS Common Chemistry |
| Canonical SMILES | O=CC1=CC=C(O)C(O)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H | CAS Common Chemistry |
| InChI Key | InChIKey=IBGBGRVKPALMCQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 153 °C (decomp) | CAS Common Chemistry |
| Name | 3,4-Dihydroxybenzaldehyde | CAS Common Chemistry |
| Protocatechuic aldehyde | CAS Common Chemistry | |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 0.9102999999999999 | RDKit |
| Molar Refractivity | 35.1591 | RDKit |
