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Molecule
3,4-Bis(Benzyloxy)Benzaldehyde
CAS: 5447-02-9 · C21H18O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5447-02-9
- Molecular Formula
- C21H18O3
- Molecular Mass
- 318.37 g/mol
Identifiers
CAS Registry Number
5447-02-9
SMILES
O=Cc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
InChI Key
XDDLXZHBWVFPRG-UHFFFAOYSA-N
InChI
InChI=1S/C21H18O3/c22-14-19-11-12-20(23-15-17-7-3-1-4-8-17)21(13-19)24-16-18-9-5-2-6-10-18/h1-14H,15-16H2
Names and Synonyms
- 3,4-Bis(Benzyloxy)Benzaldehyde Systematic Name
- Benzaldehyde, 3,4-bis(phenylmethoxy)- Synonym
- Benzaldehyde, 3,4-bis(benzyloxy)- Synonym
- 3,4-Bis(phenylmethoxy)benzaldehyde Synonym
- 3,4-Di(benzyloxy)benzaldehyde Synonym
- 3,4-Bis(benzyloxy)benzaldehyde Synonym
- Protocatechualdehyde dibenzyl ether Synonym
- α,α′-Diphenylveratraldehyde Synonym
- NSC 16747 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 318.37 g/mol | CAS Common Chemistry |
| 318.372 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC=C(OCC=2C=CC=CC2)C(OCC=3C=CC=CC3)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C21H18O3/c22-14-19-11-12-20(23-15-17-7-3-1-4-8-17)21(13-19)24-16-18-9-5-2-6-10-18/h1-14H,15-16H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XDDLXZHBWVFPRG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 93 °C | CAS Common Chemistry |
| Name | 3,4-Bis(benzyloxy)benzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 4.657100000000003 | RDKit |
| 4.6571 | RDKit | |
| Molar Refractivity | 93.37750000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0952 | RDKit |
| 0.1 | chempirical lib | |
| Exact Mass | 318.125594436 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 318.37 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H18O3.
