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Molecule
Dibenzyl Malonate
CAS: 15014-25-2 · C17H16O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 15014-25-2
- Molecular Formula
- C17H16O4
- Molecular Mass
- 284.31 g/mol
Identifiers
CAS Registry Number
15014-25-2
SMILES
O=C(CC(=O)OCc1ccccc1)OCc1ccccc1
InChI Key
RYFCSKVXWRJEOB-UHFFFAOYSA-N
InChI
InChI=1S/C17H16O4/c18-16(20-12-14-7-3-1-4-8-14)11-17(19)21-13-15-9-5-2-6-10-15/h1-10H,11-13H2
Names and Synonyms
- Dibenzyl Malonate Common Name
- Propanedioic acid, 1,3-bis(phenylmethyl) ester Synonym
- Malonic acid, dibenzyl ester Synonym
- Propanedioic acid, bis(phenylmethyl) ester Synonym
- Dibenzyl malonate Synonym
- NSC 101027 Synonym
- 1,3-Dibenzyl propanedioate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 284.31 g/mol | CAS Common Chemistry |
| 284.311 g/mol | RDKit | |
| Boiling Point | 234-235 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)CC(=O)OCC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C17H16O4/c18-16(20-12-14-7-3-1-4-8-14)11-17(19)21-13-15-9-5-2-6-10-15/h1-10H,11-13H2 | CAS Common Chemistry |
| InChI Key | InChIKey=RYFCSKVXWRJEOB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Dibenzyl malonate | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| 52.6 Ų | RDKit | |
| LogP | 2.8633000000000015 | RDKit |
| 2.8633 | RDKit | |
| Molar Refractivity | 77.09300000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1765 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 284.104858992 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 284.31 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H16O4.
