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4-(Benzyloxy)-3-Methoxybenzaldehyde
CAS: 2426-87-1 | C15H14O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2426-87-1
Molecular Formula:
C15H14O3
Molecular Mass:
242.27 g/mol
Names and Synonyms:
4-(Benzyloxy)-3-Methoxybenzaldehyde
Benzaldehyde, 3-methoxy-4-(phenylmethoxy)-
Benzaldehyde, 4-(benzyloxy)-3-methoxy-
3-Methoxy-4-(phenylmethoxy)benzaldehyde
Vanillin benzyl ether
4-(Benzyloxy)-3-methoxybenzaldehyde
O-Benzylvanillin
4-O-Benzylvanillin
3-Methoxy-4-(benzyloxy)benzaldehyde
Benzylvanillin
NSC 208757
NSC 22599
NSC 44876
5: PN: WO2019043417 SEQID: 21 claimed sequence
Identifiers:
SMILES:
COc1cc(C=O)ccc1OCc1ccccc1
InChI:
InChI=1S/C15H14O3/c1-17-15-9-13(10-16)7-8-14(15)18-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3
Key Properties
Boiling Point
185 °C @ Press: 2 Torr
CAS Common Chemistry
Melting Point
67 °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 | 242.27 g/mol | CAS Common Chemistry |
| 242.27399999999997 g/mol | RDKit | |
| 242.094294308 g/mol | RDKit | |
| Boiling Point | 185 °C @ Press: 2 Torr | CAS Common Chemistry |
| Canonical SMILES | O=CC1=CC=C(OCC=2C=CC=CC2)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C15H14O3/c1-17-15-9-13(10-16)7-8-14(15)18-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JSHLOPGSDZTEGQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 67 °C | CAS Common Chemistry |
| Name | 4-(Benzyloxy)-3-methoxybenzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 3.0867000000000013 | RDKit |
| Molar Refractivity | 69.15550000000003 | RDKit |
