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Molecule
1,3-Diethyl 2-(2-Phenylethyl)Propanedioate
CAS: 6628-68-8 · C15H20O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6628-68-8
- Molecular Formula
- C15H20O4
- Molecular Mass
- 264.32 g/mol
Identifiers
CAS Registry Number
6628-68-8
SMILES
CCOC(=O)C(CCc1ccccc1)C(=O)OCC
InChI Key
LMFLGETWXFOVMQ-UHFFFAOYSA-N
InChI
InChI=1S/C15H20O4/c1-3-18-14(16)13(15(17)19-4-2)11-10-12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3
Names and Synonyms
- 1,3-Diethyl 2-(2-Phenylethyl)Propanedioate Synonym
- Propanedioic acid, 2-(2-phenylethyl)-, 1,3-diethyl ester Synonym
- Malonic acid, phenethyl-, diethyl ester Synonym
- Propanedioic acid, (2-phenylethyl)-, diethyl ester Synonym
- 1,3-Diethyl 2-(2-phenylethyl)propanedioate Synonym
- Diethyl 2-phenethylmalonate Synonym
- Diethyl phenethylmalonate Synonym
- Diethyl (2-phenylethyl)malonate Synonym
- Diethyl 2-(2-phenylethyl)propanedioate Synonym
- (2-Phenylethyl)propanedioic acid diethyl ester Synonym
- NSC 60931 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 264.32 g/mol | CAS Common Chemistry |
| 264.321 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C(C(=O)OCC)CCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C15H20O4/c1-3-18-14(16)13(15(17)19-4-2)11-10-12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LMFLGETWXFOVMQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3-Diethyl 2-(2-phenylethyl)propanedioate | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| 52.6 Ų | RDKit | |
| LogP | 2.3616 | RDKit |
| Molar Refractivity | 71.51900000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4667 | RDKit |
| 0.47 | chempirical lib | |
| Exact Mass | 264.13615912 g/mol | RDKit |
| Boiling Point | 185 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 264.32 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H20O4.
