CAS 3938-95-2

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Also known as: Ethyl trimethylacetate, 3938-95-2, Ethyl 2,2-dimethylpropanoate, Ethylpivalate, Propanoic acid, 2,2-dimethyl-, ethyl ester, Ethyl 2,2-dimethylpropionate

Molecular Formula

C₇H₁₄O₂

Molecular Weight

130.18 g/mol

InChI Key

HHEIMYAXCOIQCJ-UHFFFAOYSA-N

FDA UNII

738S62LZWY

1 2D Structure

CAS 3938-95-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 2,2-dimethylpropanoate

2.1.2 InChI

InChI=1S/C7H14O2/c1-5-9-6(8)7(2,3)4/h5H2,1-4H3

2.1.3 InChI Key

HHEIMYAXCOIQCJ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCOC(=O)C(C)(C)C

2.2 Other Identifiers

2.2.1 UNII

738S62LZWY

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Ethyl Trimethylacetate

2. 3938-95-2

3. Ethyl 2,2-dimethylpropanoate

4. Ethylpivalate

5. Propanoic Acid, 2,2-dimethyl-, Ethyl Ester

6. Ethyl 2,2-dimethylpropionate

7. Pivalic Acid, Ethyl Ester

8. Trimethylacetic Acid, Ethyl Ester

9. Ethyltrimethylacetate

10. Nsc 17494

11. 2,2-dimethyl-propionic Acid Ethyl Ester

12. 738s62lzwy

13. Nsc-17494

14. 2,2-dimethylpropanoic Acid Ethyl Ester

15. Unii-738s62lzwy

16. Ethyl Pivaloate

17. Pivalic Acid Ethyl Ester

18. Ethyl Neopentanoate

19. Einecs 223-520-1

20. Dsstox_cid_29150

21. Dsstox_rid_83369

22. Dsstox_gsid_49294

23. Ethyl Trimethylacetate, 99%

24. Chembl31767

25. Schembl126096

26. Dtxsid4049294

27. Zinc391895

28. Nsc17494

29. Tox21_202831

30. Mfcd00009129

31. Akos009159503

32. Pivalic Acid Ethyl Ester [mi]

33. 2,2-dimethylpropionic Acid, Ethyl Ester

34. Ncgc00260377-01

35. Propanoic Acid,2-dimethyl-, Ethyl Ester

36. Cas-3938-95-2

37. Db-049407

38. Cs-0128841

39. Ft-0635067

40. E75826

41. A824536

42. Q27266156

43. 2,2-dimethyl-propanoic Acid Ethyl Ester (pivalic Acid Ethyl Ester)

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₇H₁₄O₂
Molecular Weight	130.18 g/mol
XLogP3	1.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	130.099379685 g/mol
Monoisotopic Mass	130.099379685 g/mol
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	100
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

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