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Diethyl Benzylidenemalonate
CAS: 5292-53-5 | C14H16O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5292-53-5
Molecular Formula:
C14H16O4
Molecular Mass:
248.28 g/mol
Names and Synonyms:
Diethyl Benzylidenemalonate
Propanedioic acid, 2-(phenylmethylene)-, 1,3-diethyl ester
Malonic acid, benzylidene-, diethyl ester
Propanedioic acid, (phenylmethylene)-, diethyl ester
Diethyl benzylidenemalonate
Diethyl benzalmalonate
Benzylidenemalonic acid diethyl ester
Ethyl benzylidenemalonate
Diethyl (phenylmethylene)malonate
β,β-Diethoxycarbonylstyrene
(Phenylmethylene)propanedioic acid diethyl ester
NSC 1272
Diethyl 2-benzylidenemalonate
Diethyl benzylidenepropanedioate
1,3-Diethyl 2-(phenylmethylidene)propanedioate
Identifiers:
SMILES:
CCOC(=O)C(=Cc1ccccc1)C(=O)OCC
InChI:
InChI=1S/C14H16O4/c1-3-17-13(15)12(14(16)18-4-2)10-11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3
Key Properties
Boiling Point
216 °C
CAS Common Chemistry
Melting Point
32 °C
CAS Common Chemistry
Density
1.05 g/cm³
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 | 248.28 g/mol | CAS Common Chemistry |
| 248.27799999999996 g/mol | RDKit | |
| 248.104858992 g/mol | RDKit | |
| Density | 1.05 g/cm³ | CAS Common Chemistry |
| 1.0528 g/cm3 @ Temp: 84 °C | CAS Common Chemistry | |
| Boiling Point | 216 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C(=CC=1C=CC=CC1)C(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C14H16O4/c1-3-17-13(15)12(14(16)18-4-2)10-11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VUWPIBNKJSEYIN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 32 °C | CAS Common Chemistry |
| Name | Diethyl benzylidenemalonate | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| LogP | 2.1962 | RDKit |
| Molar Refractivity | 67.68500000000003 | RDKit |
