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2D Structure
Also known as: 126764-17-8, 1-chloro-6,6-dimethyl-2-heptene-4-yne, 287471-30-1, 1-chloro-6,6-dimethylhept-2-en-4-yne, 1-chloro-6,6-dimethyl-5-hept-2-en-4-ino, (e)-1-chloro-6,6-dimethylhept-2-en-4-yne
Molecular Formula
C9H13Cl
Molecular Weight
156.65  g/mol
InChI Key
ZIXABMZBMHDFEZ-GQCTYLIASA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(E)-1-chloro-6,6-dimethylhept-2-en-4-yne
2.1.2 InChI
InChI=1S/C9H13Cl/c1-9(2,3)7-5-4-6-8-10/h4,6H,8H2,1-3H3/b6-4+
2.1.3 InChI Key
ZIXABMZBMHDFEZ-GQCTYLIASA-N
2.1.4 Canonical SMILES
CC(C)(C)C#CC=CCCl
2.1.5 Isomeric SMILES
CC(C)(C)C#C/C=C/CCl
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 126764-17-8

2. 1-chloro-6,6-dimethyl-2-heptene-4-yne

3. 287471-30-1

4. 1-chloro-6,6-dimethylhept-2-en-4-yne

5. 1-chloro-6,6-dimethyl-5-hept-2-en-4-ino

6. (e)-1-chloro-6,6-dimethylhept-2-en-4-yne

7. 2-hepten-4-yne, 1-chloro-6,6-dimethyl-, (2e)-

8. 1-chloro-6,6-dimethyl-2-ene-4-yne-heptane

9. (2e)-1-chloro-6,6-dimethylhept-2-en-4-yne

10. 1-chloro-6,6-dimethyl-2-heptene-4-yne (90:10 E:z)

11. Mfcd04039160

12. 1-chloro-6,6-dimethyl-2-hepten-4-yn

13. (2e)-1-chloro-6,6-dimethyl-2-hepten-4-yne

14. 1-chloro-6,6-dimethyl-2-heptene-4-yne, Mainly Trans

15. Schembl2768857

16. Zixabmzbmhdfez-gqctyliasa-n

17. Am715

18. Bcp28323

19. Akos006222561

20. Akos025149293

21. Cs-w017984

22. As-13197

23. 1-chloro-6,6-dime-thyl-2-hepten-4-yne

24. Trans 1-chloro-6,6-dimethyl-2-hepten-4-yne

25. (e)-1-chloro-6,6-dimethyl-2-heptene-4-yne

26. D70849

27. Ec 700-081-9

28. En300-7372491

29. A889369

30. J-500734

31. Q-200119

32. Trans-1-chloro-6,6-dimethyl-2-heptene-4-yne

33. 8-methyl-4-oxo-4h-pyrido[1,2-a]pyrimidine-3-carboxylicacid

34. Trans-1-chloro-6,6-dimethyl-2-heptene-4-yne; 1-chloro-6,6-dimethyl-2-heptene-4-yne; 1-chloro-6,6-dimethyl-5-hept-2-en-4-ino;1-chloro-6,6-dimethyl-2-heptene-4-yne, Mainly Trans

2.3 Create Date
2006-10-26
3 Chemical and Physical Properties
Molecular Weight 156.65 g/mol
Molecular Formula C9H13Cl
XLogP33.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count2
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area0
Heavy Atom Count10
Formal Charge0
Complexity170
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1