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Molecule
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
Identifiers
CAS Registry Number
5292-53-5
SMILES
CCOC(=O)C(=Cc1ccccc1)C(=O)OCC
InChI Key
VUWPIBNKJSEYIN-UHFFFAOYSA-N
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
Names and Synonyms
- Diethyl Benzylidenemalonate Synonym
- Propanedioic acid, 2-(phenylmethylene)-, 1,3-diethyl ester Synonym
- Malonic acid, benzylidene-, diethyl ester Synonym
- Propanedioic acid, (phenylmethylene)-, diethyl ester Synonym
- Diethyl benzylidenemalonate Synonym
- Diethyl benzalmalonate Synonym
- Benzylidenemalonic acid diethyl ester Synonym
- Ethyl benzylidenemalonate Synonym
- Diethyl (phenylmethylene)malonate Synonym
- β,β-Diethoxycarbonylstyrene Synonym
- (Phenylmethylene)propanedioic acid diethyl ester Synonym
- NSC 1272 Synonym
- Diethyl 2-benzylidenemalonate Synonym
- Diethyl benzylidenepropanedioate Synonym
- 1,3-Diethyl 2-(phenylmethylidene)propanedioate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 248.28 g/mol | CAS Common Chemistry |
| 248.27799999999996 g/mol | RDKit | |
| 248.278 g/mol | RDKit | |
| Density | 1.05 g/cm³ | CAS Common Chemistry |
| 1.0528 g/cm3 @ 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 |
| 52.6 Ų | RDKit | |
| LogP | 2.1962 | RDKit |
| 2.27 | chempirical lib | |
| Molar Refractivity | 67.68500000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 248.104858992 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 248.28 g/mol; density = 1.050 g/mL. Edit any field — others recompute live.
