CAS 76-72-2

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1 Intermediates

1 Intermediates

Chemistry

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Also known as: 76-72-2, Ethyl 2-ethyl-2-(1-methylbutyl)malonate, Diethyl 2-ethyl-2-pentan-2-ylpropanedioate, 6lwt1p8jur, Diethyl 2-ethyl-2-(pentan-2-yl)malonate, Propanedioic acid, ethyl(1-methylbutyl)-, diethyl ester

Molecular Formula

C₁₄H₂₆O₄

Molecular Weight

258.35 g/mol

InChI Key

ZQGOJSLHZOKIBV-UHFFFAOYSA-N

FDA UNII

6LWT1P8JUR

1 2D Structure

CAS 76-72-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

diethyl 2-ethyl-2-pentan-2-ylpropanedioate

2.1.2 InChI

InChI=1S/C14H26O4/c1-6-10-11(5)14(7-2,12(15)17-8-3)13(16)18-9-4/h11H,6-10H2,1-5H3

2.1.3 InChI Key

ZQGOJSLHZOKIBV-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCC(C)C(CC)(C(=O)OCC)C(=O)OCC

2.2 Other Identifiers

2.2.1 UNII

6LWT1P8JUR

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 76-72-2

2. Ethyl 2-ethyl-2-(1-methylbutyl)malonate

3. Diethyl 2-ethyl-2-pentan-2-ylpropanedioate

4. 6lwt1p8jur

5. Diethyl 2-ethyl-2-(pentan-2-yl)malonate

6. Propanedioic Acid, Ethyl(1-methylbutyl)-, Diethyl Ester

7. Nsc-10824

8. Malonic Acid, Ethyl(1-methylbutyl)-, Diethyl Ester

9. 4-methylheptane-5,5-dicarboxylic Acid Diethyl Ester

10. Unii-6lwt1p8jur

11. Schembl8013777

12. Dtxsid601018955

13. Nsc10824

14. Einecs 200-981-7

15. Mfcd00129160

16. Nsc 10824

17. Akos000282874

18. Akos022182105

19. Diethyl2-ethyl-2-(pentan-2-yl)malonate

20. As-15163

21. Ai3-11057

22. Db-056117

23. Diethyl Ethyl-(1-methylbutyl)malonate

24. Ft-0631327

25. Diethyl 2-ethyl-2-(1-methylbutyl)malonate #

26. Ec 200-981-7

27. Ethyl(1-methylbutyl)-malonic Acid Diethylester

28. Ethyl(1-methylbutyl)malonic Acid Diethyl Ester

29. 129e160

30. A838807

31. 1,3-diethyl 2-ethyl-2-(pentan-2-yl)propanedioate

32. Q27265123

33. Malonic Acid, Ethyl(.alpha.-methylbutyl)-, Diethyl Ester

34. Propanedioic Acid, 2-ethyl-2-(1-methylbutyl)-, 1,3-diethyl Ester

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₂₆O₄
Molecular Weight	258.35 g/mol
XLogP3	4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	10
Exact Mass	258.18310931 g/mol
Monoisotopic Mass	258.18310931 g/mol
Topological Polar Surface Area	52.6 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	255
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