CAS 17530-69-7

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CHEMISTRY

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BUILDING BLOCK

1 Suppliers, 1 End Use APIs, 10 Related Intermediates

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1 End Use APIs
10 Related Intermediates

Chemistry

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Also known as: 17530-69-7, 3-chloro-5,5-dimethylcyclohex-2-enone, 3-chloro-5,5-dimethylcyclohex-2-en-1-one, 2-cyclohexen-1-one, 3-chloro-5,5-dimethyl-, E73w928g5o, 3-chloro-5,5-dimethyl-2-cyclohexenone

Molecular Formula

C₈H₁₁ClO

Molecular Weight

158.62 g/mol

InChI Key

PJYTYJGMJDIKEJ-UHFFFAOYSA-N

FDA UNII

E73W928G5O

1 2D Structure

CAS 17530-69-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-chloro-5,5-dimethylcyclohex-2-en-1-one

2.1.2 InChI

InChI=1S/C8H11ClO/c1-8(2)4-6(9)3-7(10)5-8/h3H,4-5H2,1-2H3

2.1.3 InChI Key

PJYTYJGMJDIKEJ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1(CC(=CC(=O)C1)Cl)C

2.2 Other Identifiers

2.2.1 UNII

E73W928G5O

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 17530-69-7

2. 3-chloro-5,5-dimethylcyclohex-2-enone

3. 3-chloro-5,5-dimethylcyclohex-2-en-1-one

4. 2-cyclohexen-1-one, 3-chloro-5,5-dimethyl-

5. E73w928g5o

6. 3-chloro-5,5-dimethyl-2-cyclohexenone

7. 5,5-dimethyl-3-chlorocyclohex-2-enone

8. Unii-e73w928g5o

9. 2-cyclohexen-1-one,3-chloro-5,5-dimethyl-

10. Schembl1515964

11. Dtxsid20169966

12. Bbl028028

13. Mfcd00051620

14. Stk802579

15. Akos002675787

16. 3-chloro-5,5-dimethyl-cyclohex-2-enone

17. As-65628

18. 5,5-dimethyl-3-chloro-2-cyclohexen-1-one

19. Cs-0010862

20. Ft-0615435

21. 3 -chloro-5,5-dimethyl-2-cyclohexene-1-one

22. D72490

23. A812073

24. 3-chloro-5,5-dimethylcyclohex-2-ene-1-one

25. Q27276953

26. 3-chloro-5,5-dimethyl-2-cyclohexen-1-one, Aldrichcpr

2.3.2 Other Synonyms

1. 3-chloro -5,5-dimethyl-2-cyclohexen-1-one

2.4 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₈H₁₁ClO
Molecular Weight	158.62 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	17.1
Heavy Atom Count	10
Formal Charge	0
Complexity	191
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