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2D Structure
Also known as: Methyl trimethylacetate, 598-98-1, Propanoic acid, 2,2-dimethyl-, methyl ester, Methyl 2,2-dimethylpropanoate, Pivalic acid, methyl ester, Bfx9w386ox
Molecular Formula
C6H12O2
Molecular Weight
116.16  g/mol
InChI Key
CNMFHDIDIMZHKY-UHFFFAOYSA-N
FDA UNII
BFX9W386OX

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
methyl 2,2-dimethylpropanoate
2.1.2 InChI
InChI=1S/C6H12O2/c1-6(2,3)5(7)8-4/h1-4H3
2.1.3 InChI Key
CNMFHDIDIMZHKY-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC(C)(C)C(=O)OC
2.2 Other Identifiers
2.2.1 UNII
BFX9W386OX
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. Methyl Trimethylacetate

2. 598-98-1

3. Propanoic Acid, 2,2-dimethyl-, Methyl Ester

4. Methyl 2,2-dimethylpropanoate

5. Pivalic Acid, Methyl Ester

6. Bfx9w386ox

7. 2,2-dimethyl-propionic Acid Methyl Ester

8. Unii-bfx9w386ox

9. Methyl Pivaloate

10. Pivalic Acid Methyl Ester

11. Einecs 209-959-1

12. Tert-c4h9cooch3

13. 2,2-dimethylpropanoic Acid Methyl Ester

14. Dsstox_cid_7234

15. Dsstox_rid_78361

16. Dsstox_gsid_27234

17. Schembl15139

18. Chembl32422

19. Methyl Trimethylacetate, 99%

20. Dtxsid4027234

21. Trimethylacetic Acid Methyl Ester

22. Zinc391896

23. Methyl Pivalate, Analytical Standard

24. Tox21_200448

25. Mfcd00008843

26. Akos009157158

27. 2,2-dimethylpropionic Acid Methyl Ester

28. Ncgc00248622-01

29. Ncgc00258002-01

30. Cas-598-98-1

31. Db-072717

32. Ft-0676041

33. P0462

34. Methyl Pivalate, For Gc/ms, >=99.9% (gc)

35. Q2717340

2.4 Create Date
2005-03-27
3 Chemical and Physical Properties
Molecular Weight 116.16 g/mol
Molecular Formula C6H12O2
XLogP31.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass116.083729621 g/mol
Monoisotopic Mass116.083729621 g/mol
Topological Polar Surface Area26.3 Ų
Heavy Atom Count8
Formal Charge0
Complexity89.2
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1