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5-Methylsalicylaldehyde
CAS: 613-84-3 | C8H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
613-84-3
Molecular Formula:
C8H8O2
Molecular Mass:
136.15 g/mol
Names and Synonyms:
5-Methylsalicylaldehyde
Benzaldehyde, 2-hydroxy-5-methyl-
2,5-Cresotaldehyde
2-Hydroxy-5-methylbenzaldehyde
5-Methylsalicylaldehyde
5-Methyl-2-hydroxybenzaldehyde
2-Formyl-4-methylphenol
NSC 97517
Identifiers:
SMILES:
Cc1ccc(O)c(C=O)c1
InChI:
InChI=1S/C8H8O2/c1-6-2-3-8(10)7(4-6)5-9/h2-5,10H,1H3
Key Properties
Boiling Point
217.5 °C
CAS Common Chemistry
Melting Point
56 °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 | 136.15 g/mol | CAS Common Chemistry |
| 136.052429496 g/mol | RDKit | |
| Boiling Point | 217.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=CC1=CC(=CC=C1O)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O2/c1-6-2-3-8(10)7(4-6)5-9/h2-5,10H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ILEIUTCVWLYZOM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 56 °C | CAS Common Chemistry |
| Name | 5-Methylsalicylaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.5131199999999998 | RDKit |
| Molar Refractivity | 38.23130000000001 | RDKit |
