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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

CAS 76-72-2
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 Weight 258.35 g/mol
Molecular Formula C14H26O4
XLogP34
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count10
Exact Mass258.18310931 g/mol
Monoisotopic Mass258.18310931 g/mol
Topological Polar Surface Area52.6 Ų
Heavy Atom Count18
Formal Charge0
Complexity255
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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