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    Chemistry

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    Also known as: Methoxybenzene, 100-66-3, Methyl phenyl ether, Benzene, methoxy-, Anisol, Phenyl methyl ether
    Molecular Formula
    C7H8O
    Molecular Weight
    108.14  g/mol
    InChI Key
    RDOXTESZEPMUJZ-UHFFFAOYSA-N
    FDA UNII
    B3W693GAZH
    Anisole
    anisole is a natural product found in Peristeria elata, Phallus impudicus, and other organisms with data available.
    1 2D Structure

    Anisole

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    anisole
    2.1.2 InChI
    InChI=1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3
    2.1.3 InChI Key
    RDOXTESZEPMUJZ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    COC1=CC=CC=C1
    2.2 Other Identifiers
    2.2.1 UNII
    B3W693GAZH
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Anisol

    2. Methoxybenzene

    3. Methyl Phenyl Ether

    4. Phenyl Methyl Ether

    2.3.2 Depositor-Supplied Synonyms

    1. Methoxybenzene

    2. 100-66-3

    3. Methyl Phenyl Ether

    4. Benzene, Methoxy-

    5. Anisol

    6. Phenyl Methyl Ether

    7. Phenoxymethane

    8. Anizol

    9. Phenol Methyl Ether

    10. Ether, Methyl Phenyl

    11. Methoxy-benzene

    12. 4-methoxybenzene

    13. Hsdb 44

    14. Fema No. 2097

    15. Methylphenyl Ether

    16. Nsc 7920

    17. Ether, Methyl Phenyl-

    18. B3w693gazh

    19. Chebi:16579

    20. Nsc-7920

    21. Mfcd00008354

    22. Benzene, Methoxy

    23. Fema Number 2097

    24. Einecs 202-876-1

    25. Un2222

    26. Unii-b3w693gazh

    27. Anisole-

    28. Ai3-00042

    29. 4-methoxy Benzene

    30. Anethole,(s)

    31. Methyl Phenyl-ether

    32. Anisole, 8ci

    33. Anisole Methoxybenzene

    34. Methoxy-benzeneanisole

    35. Anisole-[13c]

    36. Anisole [fhfi]

    37. Anisole [hsdb]

    38. Anisole [fcc]

    39. Anisole [mi]

    40. Methoxy-benzene (anisol)

    41. Anisole [usp-rs]

    42. Bmse010217

    43. Ec 202-876-1

    44. Schembl1205

    45. Wln: 1or

    46. Anisole, Analytical Standard

    47. Methoxylated Aromatic Compound

    48. Anisole, Anhydrous, 99.7%

    49. Schembl497674

    50. Aqualine™ Standard 1.1

    51. A Methoxylated Aromatic Compound

    52. Chembl278024

    53. Dtxsid4041608

    54. Schembl12015260

    55. Anisole, Reagentplus(r), 99%

    56. Nsc7920

    57. Chebi:192244

    58. Methoxy-benzene (anisol)

    59. Anisole, >=99%, Fcc, Fg

    60. Zinc897131

    61. Amy38503

    62. Bdbm50386177

    63. Stl263485

    64. Anisole 1000 Microg/ml In Methanol

    65. Akos000120161

    66. Zinc329788065

    67. Zinc329788108

    68. Ccg-266043

    69. Un 2222

    70. Anisole [un2222] [flammable Liquid]

    71. Ls-13275

    72. Db-003588

    73. A0492

    74. Ft-0628309

    75. Ft-0652964

    76. Ft-0662229

    77. A14924

    78. C01403

    79. M03556

    80. Q312244

    81. J-000194

    82. F1908-0172

    83. Anisole, United States Pharmacopeia (usp) Reference Standard

    84. Anisole, Pharmaceutical Secondary Standard; Certified Reference Material

    2.4 Create Date
    2004-09-16
    3 Chemical and Physical Properties
    Molecular Weight 108.14 g/mol
    Molecular Formula C7H8O
    XLogP32.1
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count1
    Rotatable Bond Count1
    Exact Mass108.057514874 g/mol
    Monoisotopic Mass108.057514874 g/mol
    Topological Polar Surface Area9.2 Ų
    Heavy Atom Count8
    Formal Charge0
    Complexity55.4
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 Absorption, Distribution and Excretion

    IN SITU PERFUSION IN RAT USED TO STUDY GASTROINTESTINAL ABSORPTION OF 4 FOOD ADDITIVES DERIVED FROM METHOXYBENZENE INCL ANISOLE. CMPD LARGELY WERE ABSORBED FROM DIGESTIVE TRACT BY PASSIVE DIFFUSION. ABSORPTION KINETICS VARY & ARE EXPLAINED BY DIFFERENCES IN LIPOSOLUBILITY.

    PMID:1158324 FRITSCH P ET AL; FOOD COSMET TOXICOL 13 (3): 359 (1975)

    4.2 Metabolism/Metabolites

    ANISOLE YIELDS GUAIACOL, P-METHOXYPHENOL, AND PHENOL IN RABBITS. /FROM TABLE/

    Goodwin, B.L. Handbook of Intermediary Metabolism of Aromatic Compounds. New York: Wiley, 1976., p. A-58

    SEVERAL STRAINS OF ASPERGILLUS NIGER HYDROXYLATED ANISOLE TO GIVE O-HYDROXYANISOLE AS THE MAIN PRODUCT.

    BOCKS SM; PHYTOCHEMISTRY 6 (6): 785 (1967)

    ... THE MAJOR METABOLITE OF ANISOLE ... /IS/ P-HYDROXYPHENYL METHYL ETHER, WHICH WAS EXCRETED UNCONJUGATED (2%) AND CONJUGATED WITH GLUCURONIC ACID (48%) AND SULFURIC ACID (29%).

    Clayton, G. D. and F. E. Clayton (eds.). Patty's Industrial Hygiene and Toxicology: Volume 2A, 2B, 2C: Toxicology. 3rd ed. New York: John Wiley Sons, 1981-1982., p. 2521

    ... ADMINISTERING ANISOLE TO THE DOG CAUSED AN INCREASE IN THE EXCRETION OF ETHEREAL SULFATE.

    Clayton, G. D. and F. E. Clayton (eds.). Patty's Industrial Hygiene and Toxicology: Volume 2A, 2B, 2C: Toxicology. 3rd ed. New York: John Wiley Sons, 1981-1982., p. 2521

    For more Metabolism/Metabolites (Complete) data for ANISOLE (7 total), please visit the HSDB record page.

    API Reference Price

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    04-Jan-2021
    27-Aug-2024
    KGS
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    Average Price (USD/KGS)

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    Anisole Manufacturers, Traders, Suppliers 1
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