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Molecule
Protocatechuic Aldehyde
CAS: 139-85-5 · C7H6O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 139-85-5
- Molecular Formula
- C7H6O3
- Molecular Mass
- 138.12 g/mol
Identifiers
CAS Registry Number
139-85-5
SMILES
O=Cc1ccc(O)c(O)c1
InChI Key
IBGBGRVKPALMCQ-UHFFFAOYSA-N
InChI
InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H
Names and Synonyms
- Protocatechuic Aldehyde Common Name
- Benzaldehyde, 3,4-dihydroxy- Synonym
- Protocatechualdehyde Synonym
- 3,4-Dihydroxybenzaldehyde Synonym
- 3,4-Dihydroxybenzenecarbonal Synonym
- Protocatechuic aldehyde Synonym
- 4-Formyl-1,2-dihydroxybenzene Synonym
- Rancinamycin IV Synonym
- 1,2-Dihydroxy-4-formylbenzene Synonym
- NC 033 Synonym
- 4-Formyl-1,2-benzenediol Synonym
- Catechaldehyde Synonym
- NSC 22961 Synonym
- 4-Formylcatechol Synonym
- 3,4-Dihydroxybezaldehyde Synonym
- 4-Formyl-2-hydroxyphenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 138.12 g/mol | CAS Common Chemistry |
| 138.12199999999999 g/mol | RDKit | |
| 138.122 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 |
| 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 |
| 0.9103 | RDKit | |
| Molar Refractivity | 35.1591 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 138.031694052 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
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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 = 138.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6O3.
