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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
Names and Synonyms:
1-(Phenylmethyl) 2-[Hydroxy(4-Phenylbutyl)Phosphinyl]Acetate
Acetic acid, 2-[hydroxy(4-phenylbutyl)phosphinyl]-, 1-(phenylmethyl) ester
Acetic acid, [hydroxy(4-phenylbutyl)phosphinyl]-, phenylmethyl ester
1-(Phenylmethyl) 2-[hydroxy(4-phenylbutyl)phosphinyl]acetate
[Hydroxy-(4-phenyl-butyl)-phosphinoyl]-acetic acid benzyl ester
(2-(Benzyloxy)-2-oxoethyl)(4-phenylbutyl)phosphinicacid
Identifiers:
SMILES:
O=C(CP(=O)(O)CCCCc1ccccc1)OCc1ccccc1
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)
Key Properties
Melting Point
68-70 °C @ Solvent: Diethyl ether, Hexane
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 346.36 g/mol | CAS Common Chemistry |
| 346.36300000000006 g/mol | RDKit | |
| 346.13339584600004 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 |
| LogP | 4.023100000000003 | RDKit |
| Molar Refractivity | 95.17730000000005 | RDKit |
