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4-Methoxy-2,3,6-Trimethylbenzaldehyde
CAS: 54344-92-2 | C11H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
54344-92-2
Molecular Formula:
C11H14O2
Molecular Mass:
178.23 g/mol
Names and Synonyms:
4-Methoxy-2,3,6-Trimethylbenzaldehyde
Benzaldehyde, 4-methoxy-2,3,6-trimethyl-
p-Anisaldehyde, 2,3,6-trimethyl-
4-Methoxy-2,3,6-trimethylbenzaldehyde
2,3,6-Trimethyl-4-methoxy-benzaldehyde
Identifiers:
SMILES:
COc1cc(C)c(C=O)c(C)c1C
InChI:
InChI=1S/C11H14O2/c1-7-5-11(13-4)9(3)8(2)10(7)6-12/h5-6H,1-4H3
Key Properties
Melting Point
50 °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 | 178.23 g/mol | CAS Common Chemistry |
| 178.23099999999997 g/mol | RDKit | |
| 178.099379688 g/mol | RDKit | |
| Canonical SMILES | O=CC=1C(=CC(OC)=C(C1C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H14O2/c1-7-5-11(13-4)9(3)8(2)10(7)6-12/h5-6H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BTOFIDLWQJCUJG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 50 °C | CAS Common Chemistry |
| Name | 4-Methoxy-2,3,6-trimethylbenzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 2.4329600000000005 | RDKit |
| Molar Refractivity | 52.59250000000003 | RDKit |
