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1-(Phenylmethyl) 2-Phenylpropanedioate
CAS: 25774-02-1 | C16H14O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
25774-02-1
Molecular Formula:
C16H14O4
Molecular Mass:
270.28 g/mol
Names and Synonyms:
1-(Phenylmethyl) 2-Phenylpropanedioate
Propanedioic acid, 2-phenyl-, 1-(phenylmethyl) ester
Malonic acid, phenyl-, monobenzyl ester
Propanedioic acid, phenyl-, mono(phenylmethyl) ester
1-(Phenylmethyl) 2-phenylpropanedioate
Monobenzyl phenylmalonate
2-Phenylmalonic acid monobenzyl ester
3-Oxo-2-phenyl-3-phenylmethoxypropanoic acid
Identifiers:
SMILES:
O=C(O)C(C(=O)OCc1ccccc1)c1ccccc1
InChI:
InChI=1S/C16H14O4/c17-15(18)14(13-9-5-2-6-10-13)16(19)20-11-12-7-3-1-4-8-12/h1-10,14H,11H2,(H,17,18)
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 | 270.28 g/mol | CAS Common Chemistry |
| 270.28400000000005 g/mol | RDKit | |
| 270.089208928 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(C(=O)OCC=1C=CC=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C16H14O4/c17-15(18)14(13-9-5-2-6-10-13)16(19)20-11-12-7-3-1-4-8-12/h1-10,14H,11H2,(H,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=QSBAHMROFICXDC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(Phenylmethyl) 2-phenylpropanedioate | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 63.599999999999994 Ų | RDKit |
| LogP | 2.598200000000001 | RDKit |
| Molar Refractivity | 73.05680000000004 | RDKit |
