CAS 109232-37-3

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Chemistry

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Also known as: 109232-37-3, 2-methylpropyl 5-chloro-2,2-dimethylpentanoate, Isobutyl 5-chloro-2,2-dimethylpentanoate, 5-chloro-2,2-dimethyl-pentanoic acid isobutyl ester, Isobutyl5-chloro-2,2-dimethylvalerate, Isobutyl 5-chloro-2,2-dimethyl valerate

Molecular Formula

C₁₁H₂₁ClO₂

Molecular Weight

220.73 g/mol

InChI Key

KPAZLWVDWUAYII-UHFFFAOYSA-N

1 2D Structure

CAS 109232-37-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-methylpropyl 5-chloro-2,2-dimethylpentanoate

2.1.2 InChI

InChI=1S/C11H21ClO2/c1-9(2)8-14-10(13)11(3,4)6-5-7-12/h9H,5-8H2,1-4H3

2.1.3 InChI Key

KPAZLWVDWUAYII-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)COC(=O)C(C)(C)CCCCl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 109232-37-3

2. 2-methylpropyl 5-chloro-2,2-dimethylpentanoate

3. Isobutyl 5-chloro-2,2-dimethylpentanoate

4. 5-chloro-2,2-dimethyl-pentanoic Acid Isobutyl Ester

5. Isobutyl5-chloro-2,2-dimethylvalerate

6. Isobutyl 5-chloro-2,2-dimethyl Valerate

7. Pentanoic Acid, 5-chloro-2,2-dimethyl-, 2-methylpropyl Ester

8. Gemfibrozil Impurity 2

9. Ec 600-906-1

10. 5-chloro-2,2-dimethyl-pentanoicacidisobutylester

11. Schembl357604

12. Dtxsid60552414

13. Zinc2507097

14. Mfcd03265308

15. Akos015900638

16. Ab13858

17. Isobutyl-5-chloro-2,2-dimethylvalerate

18. Ds-13822

19. Isobutyl 5-chloro-2,2-di-methylpentanoate

20. Db-005440

21. Cs-0130724

22. Ft-0602434

23. 232i373

2.3 Create Date

2007-02-08

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₂₁ClO₂
Molecular Weight	220.73 g/mol
XLogP3	3.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	7
Exact Mass	220.1230076 g/mol
Monoisotopic Mass	220.1230076 g/mol
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	176
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