CAS 598-98-1

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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

CAS 598-98-1

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 Formula	C₆H₁₂O₂
Molecular Weight	116.16 g/mol
XLogP3	1.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	116.083729621 g/mol
Monoisotopic Mass	116.083729621 g/mol
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	89.2
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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