CAS 2189-60-8

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Chemistry

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Also known as: N-octylbenzene, 1-phenyloctane, 2189-60-8, Benzene, octyl-, Phenyloctane, Octane, 1-phenyl-

Molecular Formula

C₁₄H₂₂

Molecular Weight

190.32 g/mol

InChI Key

CDKDZKXSXLNROY-UHFFFAOYSA-N

FDA UNII

P5EAX722SI

1 2D Structure

CAS 2189-60-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

octylbenzene

2.1.2 InChI

InChI=1S/C14H22/c1-2-3-4-5-6-8-11-14-12-9-7-10-13-14/h7,9-10,12-13H,2-6,8,11H2,1H3

2.1.3 InChI Key

CDKDZKXSXLNROY-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCCCCCCC1=CC=CC=C1

2.2 Other Identifiers

2.2.1 UNII

P5EAX722SI

2.3 Synonyms

2.3.1 MeSH Synonyms

1. N-octylbenzene

2.3.2 Depositor-Supplied Synonyms

1. N-octylbenzene

2. 1-phenyloctane

3. 2189-60-8

4. Benzene, Octyl-

5. Phenyloctane

6. Octane, 1-phenyl-

7. Octyl Benzene

8. Octyl-benzene

9. P5eax722si

10. Nsc-404115

11. 1-octylbenzene

12. Octylbenzol

13. 4-octylbenzene

14. Mfcd00009564

15. 1-phenyloctane, 98%

16. Unii-p5eax722si

17. Amy779

18. Dtxsid2062240

19. Bcp27130

20. Zinc1596324

21. Einecs 218-582-1

22. Nsc404115

23. Akos009097321

24. Nsc 404115

25. As-56414

26. 1-phenyloctane, Purum, >=98.0% (gc)

27. Ai3-16044

28. Db-019331

29. Cs-0152266

30. Ft-0634108

31. O0046

32. Q63392288

33. F0001-0776

34. Z1954804851

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₂₂
Molecular Weight	190.32 g/mol
XLogP3	6.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	7
Exact Mass	190.172150702 g/mol
Monoisotopic Mass	190.172150702 g/mol
Topological Polar Surface Area	0 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	111
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