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Also known as: 41162-19-0, Dimethyl 2-oxo-4-phenylbutylphosphonate, 1-dimethoxyphosphoryl-4-phenylbutan-2-one, Phosphonic acid, (2-oxo-4-phenylbutyl)-, dimethyl ester, Dimethyl(2-oxo-4-phenylbutyl)phosphonate, Schembl187684
Molecular Formula
C12H17O4P
Molecular Weight
256.23  g/mol
InChI Key
ONYIBVIIOCEBIV-UHFFFAOYSA-N

CAS 41162-19-0
1 2D Structure

CAS 41162-19-0

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
1-dimethoxyphosphoryl-4-phenylbutan-2-one
2.1.2 InChI
InChI=1S/C12H17O4P/c1-15-17(14,16-2)10-12(13)9-8-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3
2.1.3 InChI Key
ONYIBVIIOCEBIV-UHFFFAOYSA-N
2.1.4 Canonical SMILES
COP(=O)(CC(=O)CCC1=CC=CC=C1)OC
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 41162-19-0

2. Dimethyl 2-oxo-4-phenylbutylphosphonate

3. 1-dimethoxyphosphoryl-4-phenylbutan-2-one

4. Phosphonic Acid, (2-oxo-4-phenylbutyl)-, Dimethyl Ester

5. Dimethyl(2-oxo-4-phenylbutyl)phosphonate

6. Schembl187684

7. Phch2ch2coch2po(ome)2

8. Dtxsid50370063

9. Act03801

10. Amy24740

11. Bcp21712

12. Zinc2576808

13. Mfcd02093040

14. Akos016009822

15. Ac-5956

16. Dimethyl-(2-oxo-4-phenylbutyl)phosphonate

17. Dimethyl (2-oxo-4-phenylbutyl)-phosphonate

18. Cs-0150155

19. Ft-0652507

20. 162d190

21. 2-oxo-4-phenylbutylphosphonic Acid Dimethyl Ester

22. J-520359

23. (2-oxo-4-phenyl-butyl)-phosphonic Acid Dimethyl Ester

2.3 Create Date
2005-07-19
3 Chemical and Physical Properties
Molecular Weight 256.23 g/mol
Molecular Formula C12H17O4P
XLogP31.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Exact Mass256.08644602 g/mol
Monoisotopic Mass256.08644602 g/mol
Topological Polar Surface Area52.6 Ų
Heavy Atom Count17
Formal Charge0
Complexity276
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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