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Molecule
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
Identifiers
CAS Registry Number
2426-87-1
SMILES
COc1cc(C=O)ccc1OCc1ccccc1
InChI Key
JSHLOPGSDZTEGQ-UHFFFAOYSA-N
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
Names and Synonyms
- 4-(Benzyloxy)-3-Methoxybenzaldehyde Synonym
- Benzaldehyde, 3-methoxy-4-(phenylmethoxy)- Synonym
- Benzaldehyde, 4-(benzyloxy)-3-methoxy- Synonym
- 3-Methoxy-4-(phenylmethoxy)benzaldehyde Synonym
- Vanillin benzyl ether Synonym
- 4-(Benzyloxy)-3-methoxybenzaldehyde Synonym
- O-Benzylvanillin Synonym
- 4-O-Benzylvanillin Synonym
- 3-Methoxy-4-(benzyloxy)benzaldehyde Synonym
- Benzylvanillin Synonym
- NSC 208757 Synonym
- NSC 22599 Synonym
- NSC 44876 Synonym
- 5: PN: WO2019043417 SEQID: 21 claimed sequence Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 242.27 g/mol | CAS Common Chemistry |
| 242.27399999999997 g/mol | RDKit | |
| 242.274 g/mol | RDKit | |
| 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 |
| 3.0867 | RDKit | |
| Molar Refractivity | 69.15550000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 242.094294308 g/mol | RDKit |
| Boiling Point | 185 °C @ 2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 242.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H14O3.
