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Diethyl 2-oxo-1-phenylpropyl phosphate

PubChem CID
71347562
Structure
Diethyl 2-oxo-1-phenylpropyl phosphate_small.png
Diethyl 2-oxo-1-phenylpropyl phosphate_3D_Structure.png
Molecular Formula
Synonyms
  • Diethyl 2-oxo-1-phenylpropyl phosphate
  • 192378-92-0
  • DTXSID50773494
Molecular Weight
286.26 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2013-05-22
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Diethyl 2-oxo-1-phenylpropyl phosphate.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

diethyl (2-oxo-1-phenylpropyl) phosphate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C13H19O5P/c1-4-16-19(15,17-5-2)18-13(11(3)14)12-9-7-6-8-10-12/h6-10,13H,4-5H2,1-3H3
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

UWABAVPEOMEJOC-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

CCOP(=O)(OCC)OC(C1=CC=CC=C1)C(=O)C
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)

2.2 Molecular Formula

C13H19O5P
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Other Identifiers

2.3.1 CAS

192378-92-0

2.3.2 DSSTox Substance ID

2.3.3 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
286.26 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
1.7
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
286.09701070 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
286.09701070 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
61.8Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
19
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
315
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.05.07)

5 Chemical Vendors

6 Information Sources

CONTENTS