Back to Search
Molecule
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
Identifiers
CAS Registry Number
54344-92-2
SMILES
COc1cc(C)c(C=O)c(C)c1C
InChI Key
BTOFIDLWQJCUJG-UHFFFAOYSA-N
InChI
InChI=1S/C11H14O2/c1-7-5-11(13-4)9(3)8(2)10(7)6-12/h5-6H,1-4H3
Names and Synonyms
- 4-Methoxy-2,3,6-Trimethylbenzaldehyde Systematic Name
- Benzaldehyde, 4-methoxy-2,3,6-trimethyl- Synonym
- p-Anisaldehyde, 2,3,6-trimethyl- Synonym
- 4-Methoxy-2,3,6-trimethylbenzaldehyde Synonym
- 2,3,6-Trimethyl-4-methoxy-benzaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.23 g/mol | CAS Common Chemistry |
| 178.23099999999997 g/mol | RDKit | |
| 178.231 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 |
| 2.433 | RDKit | |
| 2.34 | chempirical lib | |
| Molar Refractivity | 52.59250000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 178.099379688 g/mol | RDKit |
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
Convert
Quick conversion
MW = 178.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H14O2.
