CAS-111-64-8

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Also known as: 111-64-8, Capryloyl chloride, Caprylyl chloride, N-octanoyl chloride, Caprylic acid chloride, Octanoic acid chloride

Molecular Formula

C₈H₁₅ClO

Molecular Weight

162.66 g/mol

InChI Key

REEZZSHJLXOIHL-UHFFFAOYSA-N

FDA UNII

BK8FUS6OVT

1 2D Structure

CAS 111-64-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

octanoyl chloride

2.1.2 InChI

InChI=1S/C8H15ClO/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3

2.1.3 InChI Key

REEZZSHJLXOIHL-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCCCCCC(=O)Cl

2.2 Other Identifiers

2.2.1 UNII

BK8FUS6OVT

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 111-64-8

2. Capryloyl Chloride

3. Caprylyl Chloride

4. N-octanoyl Chloride

5. Caprylic Acid Chloride

6. Octanoic Acid Chloride

7. Octanoic Chloride

8. Bk8fus6ovt

9. Octanoylchloride

10. Ccris 5990

11. Einecs 203-891-6

12. Brn 0635917

13. Caprylic Chloride

14. Octanoyl- Chloride

15. Mfcd00000766

16. Unii-bk8fus6ovt

17. C7h15cocl

18. Octanoyl Chloride, 99%

19. Dsstox_cid_4724

20. Ec 203-891-6

21. Dsstox_rid_77511

22. Dsstox_gsid_24724

23. Schembl69357

24. Heptylcarboxylic Acid Chloride

25. 4-02-00-00992 (beilstein Handbook Reference)

26. 1-octanoic Acid Chloride

27. Chembl1504663

28. Dtxsid9024724

29. Zinc2041059

30. Tox21_202251

31. Bbl011405

32. Stl146509

33. Akos005721174

34. Ncgc00091751-01

35. Ncgc00091751-02

36. Ncgc00259800-01

37. Bp-31005

38. Cas-111-64-8

39. Vs-02940

40. Ft-0656803

41. O0039

42. Octanoyl Chloride, Purum, >=99.0% (gc)

43. A802390

44. J-002610

2.4 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₈H₁₅ClO
Molecular Weight	162.66 g/mol
XLogP3	4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	6
Exact Mass	162.0811428 g/mol
Monoisotopic Mass	162.0811428 g/mol
Topological Polar Surface Area	17.1 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	91.3
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