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Molecule
1-(Phenylmethyl) 2-[Hydroxy(4-Phenylbutyl)Phosphinyl]Acetate
CAS: 87460-09-1 · C19H23O4P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 87460-09-1
- Molecular Formula
- C19H23O4P
- Molecular Mass
- 346.36 g/mol
Identifiers
CAS Registry Number
87460-09-1
SMILES
O=C(CP(=O)(O)CCCCc1ccccc1)OCc1ccccc1
InChI Key
GVDMCYBWLREELG-UHFFFAOYSA-N
InChI
InChI=1S/C19H23O4P/c20-19(23-15-18-12-5-2-6-13-18)16-24(21,22)14-8-7-11-17-9-3-1-4-10-17/h1-6,9-10,12-13H,7-8,11,14-16H2,(H,21,22)
Names and Synonyms
- 1-(Phenylmethyl) 2-[Hydroxy(4-Phenylbutyl)Phosphinyl]Acetate Systematic Name
- Acetic acid, 2-[hydroxy(4-phenylbutyl)phosphinyl]-, 1-(phenylmethyl) ester Synonym
- Acetic acid, [hydroxy(4-phenylbutyl)phosphinyl]-, phenylmethyl ester Synonym
- 1-(Phenylmethyl) 2-[hydroxy(4-phenylbutyl)phosphinyl]acetate Synonym
- [Hydroxy-(4-phenyl-butyl)-phosphinoyl]-acetic acid benzyl ester Synonym
- (2-(Benzyloxy)-2-oxoethyl)(4-phenylbutyl)phosphinicacid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 346.36 g/mol | CAS Common Chemistry |
| 346.36300000000006 g/mol | RDKit | |
| 346.363 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)CP(=O)(O)CCCCC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C19H23O4P/c20-19(23-15-18-12-5-2-6-13-18)16-24(21,22)14-8-7-11-17-9-3-1-4-10-17/h1-6,9-10,12-13H,7-8,11,14-16H2,(H,21,22) | CAS Common Chemistry |
| InChI Key | InChIKey=GVDMCYBWLREELG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 68-70 °C @ Solvent: Diethyl ether, Hexane | CAS Common Chemistry |
| Name | 1-(Phenylmethyl) 2-[hydroxy(4-phenylbutyl)phosphinyl]acetate | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 63.60000000000001 Ų | RDKit |
| 63.6 Ų | RDKit | |
| LogP | 4.023100000000003 | RDKit |
| 4.0231 | RDKit | |
| 3.98 | chempirical lib | |
| Molar Refractivity | 95.17730000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3158 | RDKit |
| 0.32 | chempirical lib | |
| Exact Mass | 346.13339584600004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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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.
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MW = 346.36 g/mol. Edit any field — others recompute live.
