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Also known as: 6139-83-9, 4-chlorobutanal diethyl acetal, 4-chloro-1,1-diethoxybutane, Butane, 4-chloro-1,1-diethoxy-, 1-chloro-4,4-diethoxy-butane, Mfcd00671476
Molecular Formula
C8H17ClO2
Molecular Weight
180.67  g/mol
InChI Key
JGGRHRMHOUWCDX-UHFFFAOYSA-N

CAS 6139-83-9
1 2D Structure

CAS 6139-83-9

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
4-chloro-1,1-diethoxybutane
2.1.2 InChI
InChI=1S/C8H17ClO2/c1-3-10-8(11-4-2)6-5-7-9/h8H,3-7H2,1-2H3
2.1.3 InChI Key
JGGRHRMHOUWCDX-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CCOC(CCCCl)OCC
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 6139-83-9

2. 4-chlorobutanal Diethyl Acetal

3. 4-chloro-1,1-diethoxybutane

4. Butane, 4-chloro-1,1-diethoxy-

5. 1-chloro-4,4-diethoxy-butane

6. Mfcd00671476

7. Nsc 96467

8. 4-chloro-1,1-diethoxy-butane

9. 4-chloro-1,1-diethoxybutane; 4-chlorobutanal Diethyl Acetal; 4-chlorobutyraldehyde Diethyl Acetal; Nsc 96467

10. Nsc96467

11. 4,4-diethoxybutyl Chloride

12. Nciopen2_001659

13. 4-chloro-1,1-dethoxybutane

14. 1,1-diethoxy-4-chlorobutane

15. Schembl432588

16. 4-chloro Butanal Diethyl Acetal

17. Dtxsid30294410

18. 4-chlorbutyraldehyde Diethylacetal

19. Act02748

20. Amy10393

21. Zinc1621730

22. 4-chloro-butyraldehyde Diethyl Acetal

23. Ac1911

24. Bbl028864

25. Nsc-96467

26. Stl372728

27. Akos006230074

28. Ac-1447

29. Gamma-chlorobutyraldehyde Diethyl Acetal

30. As-17406

31. Sy030500

32. Cs-0014683

33. Ft-0601150

34. 139c839

35. Q-200449

36. 4-chloro-1,1-diethoxybutane (4-chlorobutyraldehyde Diethyl Acetal)

2.3 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 180.67 g/mol
Molecular Formula C8H17ClO2
XLogP32.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count7
Exact Mass180.0917075 g/mol
Monoisotopic Mass180.0917075 g/mol
Topological Polar Surface Area18.5 Ų
Heavy Atom Count11
Formal Charge0
Complexity72.5
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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