CAS 6139-83-9

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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

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 Formula	C₈H₁₇ClO₂
Molecular Weight	180.67 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	7
Exact Mass	180.0917075 g/mol
Monoisotopic Mass	180.0917075 g/mol
Topological Polar Surface Area	18.5 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	72.5
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