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2D Structure
Also known as: 2719-52-0, Sec-pentylbenzene, Pentan-2-ylbenzene, Benzene, sec-pentyl-, 29316-05-0, Benzene, (1-methylbutyl)-
Molecular Formula
C11H16
Molecular Weight
148.24  g/mol
InChI Key
LTHAIAJHDPJXLG-UHFFFAOYSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
pentan-2-ylbenzene
2.1.2 InChI
InChI=1S/C11H16/c1-3-7-10(2)11-8-5-4-6-9-11/h4-6,8-10H,3,7H2,1-2H3
2.1.3 InChI Key
LTHAIAJHDPJXLG-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CCCC(C)C1=CC=CC=C1
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 2719-52-0

2. Sec-pentylbenzene

3. Pentan-2-ylbenzene

4. Benzene, Sec-pentyl-

5. 29316-05-0

6. Benzene, (1-methylbutyl)-

7. 1-phenyl-1-methylbutane

8. Sec-amylbenzene

9. Einecs 249-553-1

10. Einecs 220-324-8

11. (pentan-2-yl)benzene

12. (1-methybutyl)benzene

13. 1-methyl-n-butylbenzene

14. 1-methyl-1-phenylbutane

15. (1-methylbutyl)benzene #

16. 2-phenylpentane, Tech. 85%

17. (1-methylbutyl)-benzene

18. Dtxsid10870993

19. Caa71952

20. Mfcd00027145

21. Db-047181

22. Cs-0450406

23. Ft-0634456

24. [3-(tert-butoxycarbonylamino-imino-methyl)-phenyl]-aceticacid

2.3 Create Date
2005-03-27
3 Chemical and Physical Properties
Molecular Weight 148.24 g/mol
Molecular Formula C11H16
XLogP34.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count3
Exact Mass148.125200510 g/mol
Monoisotopic Mass148.125200510 g/mol
Topological Polar Surface Area0 Ų
Heavy Atom Count11
Formal Charge0
Complexity90.2
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1