CAS 52133-67-2

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Chemistry

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Also known as: 52133-67-2, Ethyl 2-cyano-4,4-diethoxybutanoate, Ethyl 2,2-diethoxyethylcyanoacetate, Butanoic acid, 2-cyano-4,4-diethoxy-, ethyl ester, Mfcd02094250, Ethyl-2,2-diethoxythylcyanoacetate

Molecular Formula

C₁₁H₁₉NO₄

Molecular Weight

229.27 g/mol

InChI Key

AHKACZDKUNMFBD-UHFFFAOYSA-N

1 2D Structure

CAS 52133-67-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 2-cyano-4,4-diethoxybutanoate

2.1.2 InChI

InChI=1S/C11H19NO4/c1-4-14-10(15-5-2)7-9(8-12)11(13)16-6-3/h9-10H,4-7H2,1-3H3

2.1.3 InChI Key

AHKACZDKUNMFBD-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCOC(CC(C#N)C(=O)OCC)OCC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 52133-67-2

2. Ethyl 2-cyano-4,4-diethoxybutanoate

3. Ethyl 2,2-diethoxyethylcyanoacetate

4. Butanoic Acid, 2-cyano-4,4-diethoxy-, Ethyl Ester

5. Mfcd02094250

6. Ethyl-2,2-diethoxythylcyanoacetate

7. Ethyl-2-cyano-4,4-diethoxybutanoide

8. 2-cyano-4,4-diethoxy-butyric Acid Ethyl Ester

9. Schembl124942

10. Dtxsid90399970

11. Act02948

12. Amy31942

13. Cs-m3533

14. Ab2838

15. Ethyl-2-cyano-4,4-diethoxybutanoate

16. Ethyl=2-cyano-4,4-diethoxybutanoate

17. Ethyl 2-cyano-4,4-diethoxybutyrate?

18. Akos000281353

19. Akos016842411

20. Pb29184

21. Ac-25498

22. As-15760

23. Sy029877

24. Db-007478

25. Ft-0640047

26. Ethyl Alpha-cyano-gamma,gamma-diethoxybutyrate

27. 2-cyano-4,4-diethoxy Butyric Acid Ethyl Ester

28. 133e672

29. A828944

30. J-520748

31. Ethyl 2-cyano-4,4-diethoxy-butanoate;ethyl 2-cyano-4,4-diethoxybutyrate

2.3 Create Date

2005-09-13

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₉NO₄
Molecular Weight	229.27 g/mol
XLogP3	1.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	9
Exact Mass	229.13140809 g/mol
Monoisotopic Mass	229.13140809 g/mol
Topological Polar Surface Area	68.6 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	240
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1