MolPort-001-762-123

Synopsis, Chemistry

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Also known as: 538-93-2, Benzene, (2-methylpropyl)-, (2-methylpropyl)benzene, 2-methyl-1-phenylpropane, 2-methylpropylbenzene, Benzene, isobutyl-

Molecular Formula

C₁₀H₁₄

Molecular Weight

134.22 g/mol

InChI Key

KXUHSQYYJYAXGZ-UHFFFAOYSA-N

FDA UNII

FI94T26KGB

isobutylbenzene is a natural product found in Vaccinium virgatum, Cryptoporus volvatus, and other organisms with data available.

1 2D Structure

MolPort-001-762-123

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-methylpropylbenzene

2.1.2 InChI

InChI=1S/C10H14/c1-9(2)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3

2.1.3 InChI Key

KXUHSQYYJYAXGZ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)CC1=CC=CC=C1

2.2 Other Identifiers

2.2.1 UNII

FI94T26KGB

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 538-93-2

2. Benzene, (2-methylpropyl)-

3. (2-methylpropyl)benzene

4. 2-methyl-1-phenylpropane

5. 2-methylpropylbenzene

6. Benzene, Isobutyl-

7. 1-phenyl-2-methylpropane

8. Iso-butylbenzene

9. 1-phenylisobutane

10. 2-phenyl-2-methylpropane

11. 1-isobutylbenzene

12. Fi94t26kgb

13. Chembl195882

14. Chebi:43261

15. Nsc-24848

16. Dsstox_cid_7181

17. Dsstox_rid_78337

18. Dsstox_gsid_27181

19. Cas-538-93-2

20. Einecs 208-706-2

21. Nsc 24848

22. Unii-fi94t26kgb

23. Brn 1852218

24. I-butylbenzene

25. Isobutyl Benzene

26. Isobutylbenzene, 99%

27. 2-methyl-propyl-benzene

28. Isobutylbenzene [mi]

29. (2-methyl-1-propyl)benzene

30. 4-05-00-01042 (beilstein Handbook Reference)

31. I4b

32. Dtxsid6027181

33. Wln: 1y1&1r

34. 184l

35. Amy22254

36. Isobutylbenzene, Analytical Standard

37. Nsc24848

38. Zinc1615327

39. Tox21_201991

40. Tox21_303054

41. Bdbm50167954

42. Mfcd00008936

43. Akos000120611

44. Ncgc00249144-01

45. Ncgc00257100-01

46. Ncgc00259540-01

47. 28729-54-6

48. Ls-13809

49. Db-052420

50. Ft-0627351

51. I0097

52. Q16912105

2.4 Create Date

2004-09-16

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₄
Molecular Weight	134.22 g/mol
XLogP3	3.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	2
Exact Mass	134.109550447 g/mol
Monoisotopic Mass	134.109550447 g/mol
Topological Polar Surface Area	0 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	78
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