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Molecule
3-Methylsalicylaldehyde
CAS: 824-42-0 · C8H8O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 824-42-0
- Molecular Formula
- C8H8O2
- Molecular Mass
- 136.15 g/mol
Identifiers
CAS Registry Number
824-42-0
SMILES
Cc1cccc(C=O)c1O
InChI Key
IPPQNXSAJZOTJZ-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O2/c1-6-3-2-4-7(5-9)8(6)10/h2-5,10H,1H3
Names and Synonyms
- 3-Methylsalicylaldehyde Synonym
- Benzaldehyde, 2-hydroxy-3-methyl- Synonym
- 2,3-Cresotaldehyde Synonym
- 2-Hydroxy-3-methylbenzaldehyde Synonym
- o-Homosalicylaldehyde Synonym
- 3-Methylsalicylaldehyde Synonym
- 2-Hydroxy-m-tolualdehyde Synonym
- 3-Methyl-2-hydroxybenzaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Melting Point | 17 °C | CAS Common Chemistry |
| Molecular Mass | 136.15 g/mol | CAS Common Chemistry |
| Canonical SMILES | O=CC1=CC=CC(=C1O)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O2/c1-6-3-2-4-7(5-9)8(6)10/h2-5,10H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IPPQNXSAJZOTJZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-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 |
| 1.5131 | RDKit | |
| Molar Refractivity | 38.23130000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 136.052429496 g/mol | RDKit |
| Boiling Point | 55-57 °C @ 1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 136.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8O2.
