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3,5-Dimethoxybenzaldehyde
CAS: 7311-34-4 | C9H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7311-34-4
Molecular Formula:
C9H10O3
Molecular Mass:
166.18 g/mol
Names and Synonyms:
3,5-Dimethoxybenzaldehyde
Benzaldehyde, 3,5-dimethoxy-
3,5-Dimethoxybenzaldehyde
NSC 62667
Identifiers:
SMILES:
COc1cc(C=O)cc(OC)c1
InChI:
InChI=1S/C9H10O3/c1-11-8-3-7(6-10)4-9(5-8)12-2/h3-6H,1-2H3
Key Properties
Boiling Point
125-130 °C @ Press: 1-2 Torr
CAS Common Chemistry
Melting Point
46.3 °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 | 166.18 g/mol | CAS Common Chemistry |
| 166.176 g/mol | RDKit | |
| 166.06299418 g/mol | RDKit | |
| Boiling Point | 125-130 °C @ Press: 1-2 Torr | CAS Common Chemistry |
| Canonical SMILES | O=CC=1C=C(OC)C=C(OC)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O3/c1-11-8-3-7(6-10)4-9(5-8)12-2/h3-6H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VFZRZRDOXPRTSC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 46.3 °C | CAS Common Chemistry |
| Name | 3,5-Dimethoxybenzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 1.5162999999999998 | RDKit |
| Molar Refractivity | 44.93350000000002 | RDKit |
