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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 6-chloro-2-hexanone, 10226-30-9, 1-chloro-5-hexanone, 2-hexanone, 6-chloro-, 4-chlorobutyl methyl ketone, 1-chlorohexan-5-one

Molecular Formula

C₆H₁₁ClO

Molecular Weight

134.60 g/mol

InChI Key

CMDIDTNMHQUVPE-UHFFFAOYSA-N

1 2D Structure

6-Chloro-2-Hexanone

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-chlorohexan-2-one

2.1.2 InChI

InChI=1S/C6H11ClO/c1-6(8)4-2-3-5-7/h2-5H2,1H3

2.1.3 InChI Key

CMDIDTNMHQUVPE-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(=O)CCCCCl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 6-chloro-2-hexanone

2. 10226-30-9

3. 1-chloro-5-hexanone

4. 2-hexanone, 6-chloro-

5. 4-chlorobutyl Methyl Ketone

6. 1-chlorohexan-5-one

7. Einecs 233-546-5

8. Mfcd00191625

9. 1-chloro-hexan-5-one

10. 6-chloro-hexan-2-one

11. 6-chloro-2-hexanone, 97%

12. Schembl1115670

13. Dtxsid50144847

14. Albb-025821

15. Zinc2556912

16. Akos000121117

17. Am90172

18. Cs-w013363

19. As-57600

20. Ft-0607634

21. D89394

22. 226c309

23. A800551

24. A1-01703

25. W-108879

2.3 Create Date

2005-07-19

3 Chemical and Physical Properties

Molecular Formula	C₆H₁₁ClO
Molecular Weight	134.60 g/mol
XLogP3	1.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	4
Exact Mass	134.0498427 g/mol
Monoisotopic Mass	134.0498427 g/mol
Topological Polar Surface Area	17.1 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	70.9
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