1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1,2,3,4,5-pentamethylbenzene

2.1.2 InChI

InChI=1S/C11H16/c1-7-6-8(2)10(4)11(5)9(7)3/h6H,1-5H3

2.1.3 InChI Key

BEZDDPMMPIDMGJ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=CC(=C(C(=C1C)C)C)C

2.2 Other Identifiers

2.2.1 UNII

H6JLD3AI98

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Pentamethylenebenzene

2.3.2 Depositor-Supplied Synonyms

1. 1,2,3,4,5-pentamethylbenzene

2. 700-12-9

3. Benzene, Pentamethyl-

4. Pentamethylbenzol

5. Benzene, 1,2,3,4,5-pentamethyl-

6. H6jld3ai98

7. Pentamethyl Phenyl

8. Nsc-1889

9. Nsc 1889

10. Einecs 211-837-8

11. Mfcd00008522

12. Pentamethylbenzene, 98%

13. Unii-h6jld3ai98

14. 1,3,4,5-pentamethylbenzene

15. Dtxsid6061024

16. Chebi:38998

17. Amy4088

18. Nsc1889

19. 1,2,3,4,5-pentamethyl-benzene

20. Zinc1577075

21. Akos000121593

22. Cs-w010978

23. Cs-17338

24. Db-074240

25. Ft-0602450

26. P0043

27. En300-21222

28. A836735

29. Q424944

30. W-111706

31. F0001-1815

32. Benzene, 1,2,3,4,5-pentamethyl- Benzene,pentamethyl- Pentamethyl-benzen 1,2,3,4,5-pentamethylbenzene Pentamethyl Phenyl

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₆
Molecular Weight	148.24 g/mol
XLogP3	4.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	0
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	0
Heavy Atom Count	11
Formal Charge	0
Complexity	114
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

CAS 700-12-9

CAS 700-12-9

CHEMISTRY

Discover Molecule Insights

Filters