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Molecule
Diethyl Phenylmalonate
CAS: 83-13-6 · C13H16O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 83-13-6
- Molecular Formula
- C13H16O4
- Molecular Mass
- 236.27 g/mol
Identifiers
CAS Registry Number
83-13-6
SMILES
CCOC(=O)C(C(=O)OCC)c1ccccc1
InChI Key
FGYDHYCFHBSNPE-UHFFFAOYSA-N
InChI
InChI=1S/C13H16O4/c1-3-16-12(14)11(13(15)17-4-2)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3
Names and Synonyms
- Diethyl Phenylmalonate Synonym
- Propanedioic acid, 2-phenyl-, 1,3-diethyl ester Synonym
- Malonic acid, phenyl-, diethyl ester Synonym
- Propanedioic acid, phenyl-, diethyl ester Synonym
- Diethyl phenylmalonate Synonym
- Phenylmalonic acid diethyl ester Synonym
- Diethyl α-phenylmalonate Synonym
- Diethyl 2-phenylmalonate Synonym
- Ethyl phenylmalonate Synonym
- (Phenyl)propanedioic acid diethyl ester Synonym
- NSC 53560 Synonym
- NSC 8126 Synonym
- 1,3-Diethyl 2-phenylpropanedioate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 236.27 g/mol | CAS Common Chemistry |
| 236.267 g/mol | RDKit | |
| Density | 1.10 g/cm³ | CAS Common Chemistry |
| 1.101 g/cm3 @ 15 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Diethyl_phenylmalonate | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C(C(=O)OCC)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H16O4/c1-3-16-12(14)11(13(15)17-4-2)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FGYDHYCFHBSNPE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 16.5 °C | CAS Common Chemistry |
| Name | Diethyl phenylmalonate | CAS Common Chemistry |
| Heavy Atom Count | 17 | 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 | 1.8963999999999999 | RDKit |
| 1.8964 | RDKit | |
| Molar Refractivity | 62.44900000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3846 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 236.104858992 g/mol | RDKit |
| Boiling Point | 171 °C @ 21 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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 = 236.27 g/mol; density = 1.100 g/mL. Edit any field — others recompute live.
