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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
Names and Synonyms:
1,3-Diethyl 2-(2-Phenylethyl)Propanedioate
Propanedioic acid, 2-(2-phenylethyl)-, 1,3-diethyl ester
Malonic acid, phenethyl-, diethyl ester
Propanedioic acid, (2-phenylethyl)-, diethyl ester
1,3-Diethyl 2-(2-phenylethyl)propanedioate
Diethyl 2-phenethylmalonate
Diethyl phenethylmalonate
Diethyl (2-phenylethyl)malonate
Diethyl 2-(2-phenylethyl)propanedioate
(2-Phenylethyl)propanedioic acid diethyl ester
NSC 60931
Identifiers:
SMILES:
CCOC(=O)C(CCc1ccccc1)C(=O)OCC
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
Key Properties
Boiling Point
185 °C @ Press: 15 Torr
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 | 264.32 g/mol | CAS Common Chemistry |
| 264.321 g/mol | RDKit | |
| 264.13615912 g/mol | RDKit | |
| Boiling Point | 185 °C @ Press: 15 Torr | CAS Common Chemistry |
| 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 |
| LogP | 2.3616 | RDKit |
| Molar Refractivity | 71.51900000000005 | RDKit |
