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    CAS-2416-94-6

    PharmaCompass
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    2D Structure
    Also known as: 2416-94-6, 3-hydroxypseudocumene, Phenol, 2,3,6-trimethyl-, 1-hydroxy-2,3,6-trimethylbenzene, 2,3,6-trimethyl-phenol, 2,3,6-trimethyl phenol
    Molecular Formula
    C9H12O
    Molecular Weight
    136.19  g/mol
    InChI Key
    QQOMQLYQAXGHSU-UHFFFAOYSA-N
    FDA UNII
    05WKL2L5LJ
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2,3,6-trimethylphenol
    2.1.2 InChI
    InChI=1S/C9H12O/c1-6-4-5-7(2)9(10)8(6)3/h4-5,10H,1-3H3
    2.1.3 InChI Key
    QQOMQLYQAXGHSU-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=C(C(=C(C=C1)C)O)C
    2.2 Other Identifiers
    2.2.1 UNII
    05WKL2L5LJ
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 2416-94-6

    2. 3-hydroxypseudocumene

    3. Phenol, 2,3,6-trimethyl-

    4. 1-hydroxy-2,3,6-trimethylbenzene

    5. 2,3,6-trimethyl-phenol

    6. 2,3,6-trimethyl Phenol

    7. 05wkl2l5lj

    8. Mfcd00002229

    9. Nsc-91509

    10. Phenol, 2,3,6-trimethyl-, Homopolymer

    11. Dsstox_cid_2187

    12. Dsstox_rid_76518

    13. Dsstox_gsid_22187

    14. 25511-57-3

    15. Cas-2416-94-6

    16. Hsdb 5876

    17. Fema 3963

    18. Einecs 219-330-3

    19. Nsc 91509

    20. Unii-05wkl2l5lj

    21. Nsc91509

    22. 2,5,6-trimethylphenol

    23. Ec 219-330-3

    24. Schembl23915

    25. Chembl3182738

    26. Dtxsid6022187

    27. Fema No. 3963

    28. 2,3,6-trimethylphenol, 95%

    29. Chebi:169180

    30. Zinc1592406

    31. Tox21_202274

    32. Tox21_300059

    33. 1-hydroxy-2,3, 6-trimethylbenzene

    34. Stl280176

    35. Akos000120327

    36. Am62792

    37. Ccg-302510

    38. 2,3,6-trimethylphenol [fhfi]

    39. 2,3,6-trimethylphenol [hsdb]

    40. Ncgc00247892-01

    41. Ncgc00247892-02

    42. Ncgc00253981-01

    43. Ncgc00259823-01

    44. Ac-10656

    45. Ls-13646

    46. Cs-0186482

    47. Ft-0687168

    48. T0877

    49. A817125

    50. W-107343

    51. Q27236151

    52. Z1262246138

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 136.19 g/mol
    Molecular Formula C9H12O
    XLogP32.7
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count1
    Rotatable Bond Count0
    Exact Mass136.088815002 g/mol
    Monoisotopic Mass136.088815002 g/mol
    Topological Polar Surface Area20.2 Ų
    Heavy Atom Count10
    Formal Charge0
    Complexity111
    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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