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Molecule
1-(Phenylmethyl) 2-Phenylpropanedioate
CAS: 25774-02-1 · C16H14O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 25774-02-1
- Molecular Formula
- C16H14O4
- Molecular Mass
- 270.28 g/mol
Identifiers
CAS Registry Number
25774-02-1
SMILES
O=C(O)C(C(=O)OCc1ccccc1)c1ccccc1
InChI Key
QSBAHMROFICXDC-UHFFFAOYSA-N
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)
Names and Synonyms
- 1-(Phenylmethyl) 2-Phenylpropanedioate Synonym
- Propanedioic acid, 2-phenyl-, 1-(phenylmethyl) ester Synonym
- Malonic acid, phenyl-, monobenzyl ester Synonym
- Propanedioic acid, phenyl-, mono(phenylmethyl) ester Synonym
- 1-(Phenylmethyl) 2-phenylpropanedioate Synonym
- Monobenzyl phenylmalonate Synonym
- 2-Phenylmalonic acid monobenzyl ester Synonym
- 3-Oxo-2-phenyl-3-phenylmethoxypropanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 270.28 g/mol | CAS Common Chemistry |
| 270.28400000000005 g/mol | RDKit | |
| 270.284 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 |
| 63.6 Ų | RDKit | |
| LogP | 2.598200000000001 | RDKit |
| 2.5982 | RDKit | |
| Molar Refractivity | 73.05680000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 270.089208928 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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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 = 270.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H14O4.
