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1,3-Diethyl 2-(Phenylmethyl)Propanedioate
CAS: 607-81-8 | C14H18O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
607-81-8
Molecular Formula:
C14H18O4
Molecular Mass:
250.29 g/mol
Names and Synonyms:
1,3-Diethyl 2-(Phenylmethyl)Propanedioate
Propanedioic acid, 2-(phenylmethyl)-, 1,3-diethyl ester
Malonic acid, benzyl-, diethyl ester
Propanedioic acid, (phenylmethyl)-, diethyl ester
1,3-Diethyl 2-(phenylmethyl)propanedioate
Diethyl benzylmalonate
Benzylmalonic acid diethyl ester
2-Benzylmalonic acid diethyl ester
Diethyl 2-benzylmalonate
1,1-Bis(ethoxycarbonyl)-2-phenylethane
(Phenylmethyl)propanedioic acid diethyl ester
NSC 41169
NSC 631631
NSC 8720
Diethyl 2-benzylpropanedioate
1,3-Diethyl 2-benzylpropanedioate
Identifiers:
SMILES:
CCOC(=O)C(Cc1ccccc1)C(=O)OCC
InChI:
InChI=1S/C14H18O4/c1-3-17-13(15)12(14(16)18-4-2)10-11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3
Key Properties
Boiling Point
300 °C
CAS Common Chemistry
Density
1.08 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 | 250.29 g/mol | CAS Common Chemistry |
| 250.29399999999998 g/mol | RDKit | |
| 250.120509056 g/mol | RDKit | |
| Density | 1.08 g/cm³ | CAS Common Chemistry |
| 1.0763 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 300 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C(C(=O)OCC)CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H18O4/c1-3-17-13(15)12(14(16)18-4-2)10-11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ICZLTZWATFXDLP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3-Diethyl 2-(phenylmethyl)propanedioate | CAS Common Chemistry |
| Heavy Atom Count | 18 | 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 | 1.9715 | RDKit |
| Molar Refractivity | 66.90200000000004 | RDKit |
