Back to Search
3-Methoxy-4-Methylbenzaldehyde
CAS: 24973-22-6 | C9H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
24973-22-6
Molecular Formula:
C9H10O2
Molecular Weight:
150.17699999999996 g/mol
Names and Synonyms:
3-Methoxy-4-Methylbenzaldehyde
3-Methoxy-p-tolualdehyde
3-Methoxy-4-methylbenzaldehyde
m-Anisaldehyde, 4-methyl-
Benzaldehyde, 3-methoxy-4-methyl-
Identifiers:
SMILES:
COc1cc(C=O)ccc1C
InChI:
InChI=1S/C9H10O2/c1-7-3-4-8(6-10)5-9(7)11-2/h3-6H,1-2H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 150.18 g/mol | Legacy Database |
| cas-canonical-smile | O=CC1=CC=C(C(OC)=C1)C None | Legacy Database |
| cas-inchi | InChI=1S/C9H10O2/c1-7-3-4-8(6-10)5-9(7)11-2/h3-6H,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=TVDHPUFLDYYBPO-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 45-46 °C None | Legacy Database |
| cas-name | 3-Methoxy-4-methylbenzaldehyde None | Legacy Database |
| LogP | 1.81612 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 150.17699999999996 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 150.06807956 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.3 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 43.118500000000026 | RDKit |
