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4-Methoxy-3-Methylbenzaldehyde
CAS: 32723-67-4 | C9H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
32723-67-4
Molecular Formula:
C9H10O2
Molecular Mass:
150.18 g/mol
Names and Synonyms:
4-Methoxy-3-Methylbenzaldehyde
Benzaldehyde, 4-methoxy-3-methyl-
p-Anisaldehyde, 3-methyl-
4-Methoxy-3-methylbenzaldehyde
3-Methyl-4-methoxybenzaldehyde
4-Methoxy-3-tolualdehyde
3-Methyl-p-anisaldehyde
(4-Methoxy-3-methylphenyl)formaldehyde
3-Methyl-4-anisaldehyde
Identifiers:
SMILES:
COc1ccc(C=O)cc1C
InChI:
InChI=1S/C9H10O2/c1-7-5-8(6-10)3-4-9(7)11-2/h3-6H,1-2H3
Key Properties
Boiling Point
80-85 °C
CAS Common Chemistry
Density
1.08 g/cm³
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 | 150.18 g/mol | CAS Common Chemistry |
| 150.17699999999996 g/mol | RDKit | |
| 150.06807956 g/mol | RDKit | |
| Density | 1.08 g/cm³ | CAS Common Chemistry |
| 1.082 g/cm3 @ Temp: 16 °C | CAS Common Chemistry | |
| Boiling Point | 80-85 °C | CAS Common Chemistry |
| Canonical SMILES | O=CC1=CC=C(OC)C(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O2/c1-7-5-8(6-10)3-4-9(7)11-2/h3-6H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MYLBIQHZWFWSMH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Methoxy-3-methylbenzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.81612 | RDKit |
| Molar Refractivity | 43.11850000000002 | RDKit |
