CAS 3779-29-1

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Also known as: 3779-29-1, Diethyl cyclobutane-1,1-dicarboxylate, 1,1-cyclobutanedicarboxylic acid, diethyl ester, Cyclobutane-1,1-dicarboxylic acid diethyl ester, 1,1-diethyl cyclobutane-1,1-dicarboxylate, S7bah6z7an

Molecular Formula

C₁₀H₁₆O₄

Molecular Weight

200.23 g/mol

InChI Key

JPNJEJSZSMXWSV-UHFFFAOYSA-N

FDA UNII

S7BAH6Z7AN

1 2D Structure

CAS 3779-29-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

diethyl cyclobutane-1,1-dicarboxylate

2.1.2 InChI

InChI=1S/C10H16O4/c1-3-13-8(11)10(6-5-7-10)9(12)14-4-2/h3-7H2,1-2H3

2.1.3 InChI Key

JPNJEJSZSMXWSV-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCOC(=O)C1(CCC1)C(=O)OCC

2.2 Other Identifiers

2.2.1 UNII

S7BAH6Z7AN

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 3779-29-1

2. Diethyl Cyclobutane-1,1-dicarboxylate

3. 1,1-cyclobutanedicarboxylic Acid, Diethyl Ester

4. Cyclobutane-1,1-dicarboxylic Acid Diethyl Ester

5. 1,1-diethyl Cyclobutane-1,1-dicarboxylate

6. S7bah6z7an

7. 1,1-cyclobutanedicarboxylic Acid Diethyl Ester

8. Nsc-9017

9. 1,1-cyclobutanedicarboxylic Acid, 1,1-diethyl Ester

10. Mfcd00019261

11. 1,1-dicarboethoxycyclobutane

12. Nsc 9017

13. Einecs 223-239-4

14. Diethyl-1,1-cyclobutanedicarboxylate

15. Ai3-05631

16. Unii-s7bah6z7an

17. Schembl713102

18. Diethyl Cyclobutanedicarboxylate

19. Dtxsid2063189

20. Zinc57573

21. Nsc9017

22. Hms1577c01

23. Act03328

24. Bbl100175

25. Stk328110

26. Akos000120487

27. Ab89710

28. Gs-3371

29. 2,2-diethylcyclobutane-1,1-dicarboxylate

30. Ac-19426

31. Sy036809

32. Db-016139

33. Diethyl 1,1-cyclobutanedicarboxylate, 95%

34. Am20070611

35. Cs-0017981

36. Ft-0606077

37. En300-20256

38. A823876

39. J-802188

40. W-106512

41. Q63409128

42. Diethyl Cyclobutane-1,1-dicarboxylate, >=98.0% (gc)

43. F0001-1084

44. 1,1-dicarboethoxycyclobutane/diethyl 1,1-cyclobutanedicarboxylate

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₆O₄
Molecular Weight	200.23 g/mol
XLogP3	1.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Exact Mass	200.10485899 g/mol
Monoisotopic Mass	200.10485899 g/mol
Topological Polar Surface Area	52.6 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	210
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