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Molecule
Benzyl Phthalate
CAS: 523-31-9 · C22H18O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 523-31-9
- Molecular Formula
- C22H18O4
- Molecular Mass
- 346.38 g/mol
Identifiers
CAS Registry Number
523-31-9
SMILES
O=C(OCc1ccccc1)c1ccccc1C(=O)OCc1ccccc1
InChI Key
UCVPKAZCQPRWAY-UHFFFAOYSA-N
InChI
InChI=1S/C22H18O4/c23-21(25-15-17-9-3-1-4-10-17)19-13-7-8-14-20(19)22(24)26-16-18-11-5-2-6-12-18/h1-14H,15-16H2
Names and Synonyms
- Benzyl Phthalate Common Name
- 1,2-Benzenedicarboxylic acid, 1,2-bis(phenylmethyl) ester Synonym
- Phthalic acid, dibenzyl ester Synonym
- 1,2-Benzenedicarboxylic acid, bis(phenylmethyl) ester Synonym
- Benzyl phthalate Synonym
- Dibenzyl phthalate Synonym
- NSC 4057 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 346.38 g/mol | CAS Common Chemistry |
| 346.38200000000006 g/mol | RDKit | |
| 346.382 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)C=2C=CC=CC2C(=O)OCC=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C22H18O4/c23-21(25-15-17-9-3-1-4-10-17)19-13-7-8-14-20(19)22(24)26-16-18-11-5-2-6-12-18/h1-14H,15-16H2 | CAS Common Chemistry |
| InChI Key | InChIKey=UCVPKAZCQPRWAY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 44 °C | CAS Common Chemistry |
| Name | Benzyl phthalate | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| 52.6 Ų | RDKit | |
| LogP | 4.400600000000003 | RDKit |
| 4.4006 | RDKit | |
| Molar Refractivity | 97.56500000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0909 | RDKit |
| 0.09 | chempirical lib | |
| Exact Mass | 346.120509056 g/mol | RDKit |
| Boiling Point | 280 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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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.
External Resources
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MW = 346.38 g/mol. Edit any field — others recompute live.
