1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

tert-butyl 2,2-dimethylpropanoate

2.1.2 InChI

InChI=1S/C9H18O2/c1-8(2,3)7(10)11-9(4,5)6/h1-6H3

2.1.3 InChI Key

VXHFNALHLRWIIU-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)(C)C(=O)OC(C)(C)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 16474-43-4

2. Tert-butyl Trimethylacetate

3. Tert-butyl 2,2-dimethylpropanoate

4. Propanoic Acid, 2,2-dimethyl, 1,1-dimethylethyl Ester

5. T-butyl Pivalate

6. Tert-butylpivalate

7. Di-tert-butylcarboxylic Acid

8. Schembl307610

9. Dtxsid60333947

10. Act03401

11. Zinc2386398

12. Mfcd01861974

13. Akos009158013

14. Bs-21652

15. 2,2-dimethylpropanoic Acid Tert-butyl Ester

16. Ft-0655056

17. 2,2-dimethyl-propionic Acid Tert-butyl Ester

18. A810590

19. J-524823

2.3 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₈O₂
Molecular Weight	158.24 g/mol
XLogP3	2.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	158.130679813 g/mol
Monoisotopic Mass	158.130679813 g/mol
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	146
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

CAS 16474-43-4