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Molecule
Dibenzyl Oxalate
CAS: 7579-36-4 · C16H14O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7579-36-4
- Molecular Formula
- C16H14O4
- Molecular Mass
- 270.28 g/mol
Identifiers
CAS Registry Number
7579-36-4
SMILES
O=C(OCc1ccccc1)C(=O)OCc1ccccc1
InChI Key
ZYZXGWGQYNTGAU-UHFFFAOYSA-N
InChI
InChI=1S/C16H14O4/c17-15(19-11-13-7-3-1-4-8-13)16(18)20-12-14-9-5-2-6-10-14/h1-10H,11-12H2
Names and Synonyms
- Dibenzyl Oxalate Common Name
- Ethanedioic acid, 1,2-bis(phenylmethyl) ester Synonym
- Oxalic acid, dibenzyl ester Synonym
- Ethanedioic acid, bis(phenylmethyl) ester Synonym
- Dibenzyl oxalate Synonym
- Benzyl oxalate Synonym
- HS 2046 Synonym
- NSC 52550 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 270.28 g/mol | CAS Common Chemistry |
| 270.28399999999993 g/mol | RDKit | |
| 270.284 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)C(=O)OCC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C16H14O4/c17-15(19-11-13-7-3-1-4-8-13)16(18)20-12-14-9-5-2-6-10-14/h1-10H,11-12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZYZXGWGQYNTGAU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 80 °C @ Solvent: Toluene | CAS Common Chemistry |
| Name | Dibenzyl oxalate | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| 52.6 Ų | RDKit | |
| LogP | 2.4732000000000003 | RDKit |
| 2.4732 | RDKit | |
| Molar Refractivity | 72.47600000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 270.089208928 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 270.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H14O4.
