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4-Methoxy-2,3-Dimethylbenzaldehyde
CAS: 38998-17-3 | C10H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
38998-17-3
Molecular Formula:
C10H12O2
Molecular Mass:
164.20 g/mol
Names and Synonyms:
4-Methoxy-2,3-Dimethylbenzaldehyde
Benzaldehyde, 4-methoxy-2,3-dimethyl-
p-Anisaldehyde, 2,3-dimethyl-
4-Methoxy-2,3-dimethylbenzaldehyde
2,3-Dimethyl-4-methoxybenzaldehyde
2,3-Dimethyl-p-anisaldehyde
Identifiers:
SMILES:
COc1ccc(C=O)c(C)c1C
InChI:
InChI=1S/C10H12O2/c1-7-8(2)10(12-3)5-4-9(7)6-11/h4-6H,1-3H3
Key Properties
Boiling Point
149-151 °C @ Press: 12 Torr
CAS Common Chemistry
Melting Point
64 °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 | 164.20 g/mol | CAS Common Chemistry |
| 164.20399999999998 g/mol | RDKit | |
| 164.083729624 g/mol | RDKit | |
| Boiling Point | 149-151 °C @ Press: 12 Torr | CAS Common Chemistry |
| Canonical SMILES | O=CC1=CC=C(OC)C(=C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O2/c1-7-8(2)10(12-3)5-4-9(7)6-11/h4-6H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MAFDJCNDRCNZFM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 64 °C | CAS Common Chemistry |
| Name | 4-Methoxy-2,3-dimethylbenzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.1245399999999997 | RDKit |
| Molar Refractivity | 47.85550000000002 | RDKit |
