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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

CAS 17530-69-7
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 Weight 158.62 g/mol
Molecular Formula C8H11ClO
XLogP32.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area17.1
Heavy Atom Count10
Formal Charge0
Complexity191
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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