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1,3-Diethyl 2-Ethyl-2-Phenylpropanedioate
CAS: 76-67-5 | C15H20O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
76-67-5
Molecular Formula:
C15H20O4
Molecular Mass:
264.32 g/mol
Names and Synonyms:
1,3-Diethyl 2-Ethyl-2-Phenylpropanedioate
Propanedioic acid, 2-ethyl-2-phenyl-, 1,3-diethyl ester
Malonic acid, ethylphenyl-, diethyl ester
Propanedioic acid, ethylphenyl-, diethyl ester
1,3-Diethyl 2-ethyl-2-phenylpropanedioate
Diethyl ethylphenylmalonate
Diethyl 2-ethyl-2-phenylmalonate
NSC 5631
Identifiers:
SMILES:
CCOC(=O)C(CC)(C(=O)OCC)c1ccccc1
InChI:
InChI=1S/C15H20O4/c1-4-15(13(16)18-5-2,14(17)19-6-3)12-10-8-7-9-11-12/h7-11H,4-6H2,1-3H3
Key Properties
Boiling Point
146-150 °C @ Press: 5-6 Torr
CAS Common Chemistry
Melting Point
-9--7 °C
CAS Common Chemistry
Density
1.07 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 | 264.32 g/mol | CAS Common Chemistry |
| 264.32099999999997 g/mol | RDKit | |
| 264.13615912 g/mol | RDKit | |
| Density | 1.07 g/cm³ | CAS Common Chemistry |
| 1.068 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 146-150 °C @ Press: 5-6 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C(C(=O)OCC)(C=1C=CC=CC1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C15H20O4/c1-4-15(13(16)18-5-2,14(17)19-6-3)12-10-8-7-9-11-12/h7-11H,4-6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PKRVDBARWFJWEB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -9--7 °C | CAS Common Chemistry |
| Name | 1,3-Diethyl 2-ethyl-2-phenylpropanedioate | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| LogP | 2.4606000000000003 | RDKit |
| Molar Refractivity | 71.67700000000005 | RDKit |
