CAS 36969-89-8

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Also known as: 36969-89-8, 1-dimethoxyphosphorylheptan-2-one, Dimethyl(2-oxoheptyl)phosphonate, Dimethyl 2-oxoheptylphosphonate, Phosphonic acid, (2-oxoheptyl)-, dimethyl ester, Dimethyl (2-oxoheptyl)-phosphonate

Molecular Formula

C₉H₁₉O₄P

Molecular Weight

222.22 g/mol

InChI Key

LQZCYXCHWNQBKX-UHFFFAOYSA-N

1 2D Structure

CAS 36969-89-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-dimethoxyphosphorylheptan-2-one

2.1.2 InChI

InChI=1S/C9H19O4P/c1-4-5-6-7-9(10)8-14(11,12-2)13-3/h4-8H2,1-3H3

2.1.3 InChI Key

LQZCYXCHWNQBKX-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCCCC(=O)CP(=O)(OC)OC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 36969-89-8

2. 1-dimethoxyphosphorylheptan-2-one

3. Dimethyl(2-oxoheptyl)phosphonate

4. Dimethyl 2-oxoheptylphosphonate

5. Phosphonic Acid, (2-oxoheptyl)-, Dimethyl Ester

6. Dimethyl (2-oxoheptyl)-phosphonate

7. Einecs 253-293-4

8. Schembl2304429

9. Dimethyl 2-oxoheptyl Phosphonate

10. Lqzcyxchwnqbkx-uhfffaoysa-

11. Dtxsid30190463

12. 2-oxoheptylphosphonic Acid Dimethyl

13. Dimethyl-(2-oxo-heptyl)phosphonate

14. Amy30099

15. Bcp16204

16. Zinc2539249

17. Mfcd00009514

18. Akos015899104

19. 2-oxoheptylphosphonic Acid Dimethyl Ester

20. Ac-30869

21. As-61398

22. (2-oxoheptyl)phosphonic Acid Dimethyl Ester

23. Cs-0152335

24. D4244

25. Ft-0639352

26. F52652

27. Phosphonic Acid, P-(2-oxoheptyl)-, Dimethyl Ester

28. Dimethyl 2-oxoheptylphosphonate, Technical Grade, 85%

29. (r)-methyl 2-(n-((2'-(1h-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)pentanamido)-3-methylbutanoate

2.3 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₉O₄P
Molecular Weight	222.22 g/mol
XLogP3	2.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	8
Exact Mass	222.10209608 g/mol
Monoisotopic Mass	222.10209608 g/mol
Topological Polar Surface Area	52.6 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	207
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1