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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
Names and Synonyms:
Dibenzyl Malonate
Propanedioic acid, 1,3-bis(phenylmethyl) ester
Malonic acid, dibenzyl ester
Propanedioic acid, bis(phenylmethyl) ester
Dibenzyl malonate
NSC 101027
1,3-Dibenzyl propanedioate
Identifiers:
SMILES:
O=C(CC(=O)OCc1ccccc1)OCc1ccccc1
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
Key Properties
Boiling Point
234-235 °C
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 | 284.31 g/mol | CAS Common Chemistry |
| 284.311 g/mol | RDKit | |
| 284.104858992 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 |
| LogP | 2.8633000000000015 | RDKit |
| Molar Refractivity | 77.09300000000005 | RDKit |
