CAS 2719-52-0

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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

CAS 2719-52-0

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 Formula	C₁₁H₁₆
Molecular Weight	148.24 g/mol
XLogP3	4.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	3
Exact Mass	148.125200510 g/mol
Monoisotopic Mass	148.125200510 g/mol
Topological Polar Surface Area	0 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	90.2
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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