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    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
    Iso Butyl Benzene
    isobutylbenzene is a natural product found in Vaccinium virgatum, Cryptoporus volvatus, and other organisms with data available.
    1 2D Structure

    Iso Butyl Benzene

    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 Weight 134.22 g/mol
    Molecular Formula C10H14
    XLogP33.9
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count0
    Rotatable Bond Count2
    Exact Mass134.109550447 g/mol
    Monoisotopic Mass134.109550447 g/mol
    Topological Polar Surface Area0 Ų
    Heavy Atom Count10
    Formal Charge0
    Complexity78
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

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    17-May-2022
    28-Oct-2024
    KGS
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