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Diformylcresol
CAS: 7310-95-4 | C9H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7310-95-4
Molecular Formula:
C9H8O3
Molecular Mass:
164.16 g/mol
Names and Synonyms:
Diformylcresol
1,3-Benzenedicarboxaldehyde, 2-hydroxy-5-methyl-
Isophthalaldehyde, 2-hydroxy-5-methyl-
2-Hydroxy-5-methyl-1,3-benzenedicarboxaldehyde
5-Methyl-2-hydroxyisophthalaldehyde
2,6-Diformyl-4-methylphenol
3-Formyl-5-methylsalicylaldehyde
2-Hydroxy-5-methylisophthalaldehyde
2,6-Diformyl-p-cresol
2-Hydroxy-5-methylbenzene-1,3-dicarbaldehyde
4-Methyl-2,6-diformylphenol
2-Hydroxy-5-methylisophthaldehyde
NSC 243727
2-Hydroxy-5-methyl-1,3-benzenedicarboxyaldehyde
2,6-Diformyl-4-cresol
Identifiers:
SMILES:
Cc1cc(C=O)c(O)c(C=O)c1
InChI:
InChI=1S/C9H8O3/c1-6-2-7(4-10)9(12)8(3-6)5-11/h2-5,12H,1H3
Key Properties
Melting Point
113 °C
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 | 164.16 g/mol | CAS Common Chemistry |
| 164.047344116 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Diformylcresol | CAS Common Chemistry |
| Canonical SMILES | O=CC=1C=C(C=C(C=O)C1O)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H8O3/c1-6-2-7(4-10)9(12)8(3-6)5-11/h2-5,12H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZBOUXALQDLLARY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 113 °C | CAS Common Chemistry |
| Name | 2,6-Diformyl-4-methylphenol | CAS Common Chemistry |
| Diformylcresol | CAS Common Chemistry | |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 54.37 Ų | RDKit |
| LogP | 1.3256199999999998 | RDKit |
| Molar Refractivity | 43.618800000000014 | RDKit |
