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    CAS 826-55-1

    BUILDING BLOCK

    MARKET PLACE

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 826-55-1, 2-methyl-2-phenylpropanoic acid, 2-methyl-2-phenylpropionic acid, Alpha,alpha-dimethylphenylacetic acid, Dimethylphenylacetic acid, Hydratropic acid, .alpha.-methyl-
    Molecular Formula
    C10H12O2
    Molecular Weight
    164.20  g/mol
    InChI Key
    YYEROYLAYAVZNW-UHFFFAOYSA-N
    FDA UNII
    DR8HUH2GYK
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-methyl-2-phenylpropanoic acid
    2.1.2 InChI
    InChI=1S/C10H12O2/c1-10(2,9(11)12)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,11,12)
    2.1.3 InChI Key
    YYEROYLAYAVZNW-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(C)(C1=CC=CC=C1)C(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    DR8HUH2GYK
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 826-55-1

    2. 2-methyl-2-phenylpropanoic Acid

    3. 2-methyl-2-phenylpropionic Acid

    4. Alpha,alpha-dimethylphenylacetic Acid

    5. Dimethylphenylacetic Acid

    6. Hydratropic Acid, .alpha.-methyl-

    7. Dr8huh2gyk

    8. Mfcd00014332

    9. 2-phenyl-2-methylpropionic Acid

    10. 2-methyl-2-phenyl-propionic Acid

    11. Nsc-28952

    12. Nsc-29095

    13. .alpha.,.alpha.-dimethylphenylacetic Acid

    14. .alpha.,.alpha.-dimethylbenzeneacetic Acid

    15. Benzeneacetic Acid,.alpha.-dimethyl-

    16. Propionic Acid, 2-methyl-2-phenyl-

    17. .alpha.-toluic Acid,.alpha.-dimethyl-

    18. Th 4161

    19. Unii-dr8huh2gyk

    20. 2-methyl-2-phenylpropionicacid

    21. Phenylisobuttersaure

    22. Einecs 212-556-3

    23. Phenylisobutyric Acid

    24. Benzeneacetic Acid, .alpha.,.alpha.-dimethyl-

    25. Ec 212-556-3

    26. Schembl6571

    27. A,a-dimethylbenzeneacetic Acid

    28. Yyeroylayavznw-uhfffaoysa-

    29. Dtxsid90231907

    30. 2-methyl-2-phenyl Propanoic Acid

    31. 2-methyl-2-phenyl- Propionic Acid

    32. 2,2-dimethyl-2-phenyl-acetic Acid

    33. Albb-023531

    34. Nsc28952

    35. Nsc29095

    36. Zinc1651856

    37. Ac-370

    38. Nsc 28952

    39. Nsc 29095

    40. Alpha, Alpha-dimethylphenylacetic Acid

    41. Alpha,alpha-dimethylbenzeneacetic Acid

    42. Akos000121417

    43. Cs-w004146

    44. Alpha , Alpha -dimethylphenylacetic Acid

    45. 2,2-dimethyl-2-phenylacetic Acid

    46. As-10791

    47. Benzeneacetic Acid, Alpha,alpha-dimethyl-

    48. Sy001281

    49. Db-056644

    50. 2-methyl-2-phenylpropanoic Acid, Aldrichcpr

    51. Am20041211

    52. Ft-0622096

    53. P1409

    54. L10018

    55. Ae-562/43450611

    56. W-104168

    57. Q27276560

    58. Z1270387215

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 164.20 g/mol
    Molecular Formula C10H12O2
    XLogP31.6
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count2
    Exact Mass164.083729621 g/mol
    Monoisotopic Mass164.083729621 g/mol
    Topological Polar Surface Area37.3 Ų
    Heavy Atom Count12
    Formal Charge0
    Complexity167
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1