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Dibenzyl Oxalate
CAS: 7579-36-4 | C16H14O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7579-36-4
Molecular Formula:
C16H14O4
Molecular Mass:
270.28 g/mol
Names and Synonyms:
Dibenzyl Oxalate
Ethanedioic acid, 1,2-bis(phenylmethyl) ester
Oxalic acid, dibenzyl ester
Ethanedioic acid, bis(phenylmethyl) ester
Dibenzyl oxalate
Benzyl oxalate
HS 2046
NSC 52550
Identifiers:
SMILES:
O=C(OCc1ccccc1)C(=O)OCc1ccccc1
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
Key Properties
Melting Point
80 °C @ Solvent: Toluene
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 | 270.28 g/mol | CAS Common Chemistry |
| 270.28399999999993 g/mol | RDKit | |
| 270.089208928 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 |
| LogP | 2.4732000000000003 | RDKit |
| Molar Refractivity | 72.47600000000004 | RDKit |
