CAS 287471-30-1

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CHEMISTRY

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BUILDING BLOCK

1 Suppliers, 1 End Use APIs, 6 Related Intermediates

1 Suppliers
1 End Use APIs
6 Related Intermediates

Chemistry

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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

CAS 287471-30-1

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 Formula	C₉H₁₃Cl
Molecular Weight	156.65 g/mol
XLogP3	3.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	2
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	0
Heavy Atom Count	10
Formal Charge	0
Complexity	170
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1