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    CAS 3724-65-0

    BUILDING BLOCK

    PharmaCompass
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    2D Structure
    Also known as: 107-93-7, (e)-but-2-enoic acid, Trans-2-butenoic acid, Trans-crotonic acid, 3724-65-0, (e)-2-butenoic acid
    Molecular Formula
    C4H6O2
    Molecular Weight
    86.09  g/mol
    InChI Key
    LDHQCZJRKDOVOX-NSCUHMNNSA-N
    FDA UNII
    YW5WZZ4O5Q
    butenoic acid is a natural product found in Coffea arabica, Daucus carota, and Croton tiglium with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (E)-but-2-enoic acid
    2.1.2 InChI
    InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+
    2.1.3 InChI Key
    LDHQCZJRKDOVOX-NSCUHMNNSA-N
    2.1.4 Canonical SMILES
    CC=CC(=O)O
    2.1.5 Isomeric SMILES
    C/C=C/C(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    YW5WZZ4O5Q
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 3-methylacrylic Acid

    2. Trans-2-butenoic Acid

    2.3.2 Depositor-Supplied Synonyms

    1. 107-93-7

    2. (e)-but-2-enoic Acid

    3. Trans-2-butenoic Acid

    4. Trans-crotonic Acid

    5. 3724-65-0

    6. (e)-2-butenoic Acid

    7. (e)-crotonic Acid

    8. 3-methylacrylic Acid

    9. Butenoic Acid

    10. 2-butenoic Acid

    11. (2e)-but-2-enoic Acid

    12. Alpha-butenoic Acid

    13. 2-butenoic Acid, (e)-

    14. Beta-methylacrylic Acid

    15. 2-butenoic Acid, (2e)-

    16. Alpha-crotonic Acid

    17. Solid Crotonic Acid

    18. Beta-methacrylic Acid

    19. Kyselina Krotonova

    20. Crotonic Acid, (e)-

    21. Crotonicacid

    22. (2e)-2-butenoic Acid

    23. Nsc 8751

    24. 2-butenoate

    25. 2e-butenoic Acid

    26. Nsc 206946

    27. Acrylic Acid, 3-methyl-

    28. Nsc-8751

    29. Yw5wzz4o5q

    30. 2-butenoic Acid, Homopolymer

    31. Chebi:41131

    32. Nsc8751

    33. Alpha-butenoate

    34. .alpha.-crotonic Acid

    35. Trans-2-butenoate

    36. B-methylacrylic Acid

    37. (2e)-2-butenoate

    38. (e)-but-2-enoate

    39. (2e)-but-2-enoate

    40. C4:1n-2

    41. Kyselina Krotonova [czech]

    42. Ch3ch=chcooh

    43. 26007-90-9

    44. Hsdb 2814

    45. Einecs 203-533-9

    46. Einecs 223-077-4

    47. Unii-yw5wzz4o5q

    48. Un2823

    49. Chebi:17217

    50. Brn 1098434

    51. Brn 1719943

    52. Crotonsaeure

    53. Butenoate

    54. A-butenoate

    55. A-butenoic Acid

    56. A-crotonic Acid

    57. Acide Crotonique

    58. Ai3-06287

    59. 2-butenoicacid

    60. 2-butenic Acid

    61. Trans-crotonicacid

    62. Nsc-206946

    63. Un 2823

    64. B-methacrylic Acid

    65. Mfcd00002701

    66. Crotonic Acid, Solid

    67. Crotonic Acid, Liquid

    68. E-but-2-enoic Acid

    69. 3-methyl-acrylic Acid

    70. Crotonic Acid, 98%

    71. Crotonic Acid, Solid [un2823] [corrosive]

    72. Ec 203-533-9

    73. Crotonic Acid [mi]

    74. Crotonic Acid [hsdb]

    75. Crotonic Acid [inci]

    76. 4-02-00-01498 (beilstein Handbook Reference)

    77. Crotonic Acid, Trans-

    78. .beta.-methacrylic Acid

    79. Chembl1213528

    80. Fema No. 3908

    81. Dtxsid30880973

    82. Zinc901132

    83. Amy11255

    84. Hy-y1644

    85. Bbl027395

    86. Bdbm50427207

    87. Lmfa01030195

    88. Rb8002

    89. Stl146356

    90. (e)-2-butenoic Acid [fhfi]

    91. Akos000119656

    92. At32243

    93. Db02074

    94. Ncgc00249105-01

    95. Db-029600

    96. Db-029602

    97. Cs-0017976

    98. C01771

    99. Crotonic Acid, Liquid [un2823] [corrosive]

    100. A902650

    101. Q414207

    102. J-002036

    103. Q-101243

    104. F2191-0211

    2.4 Create Date
    2004-09-16
    3 Chemical and Physical Properties
    Molecular Weight 86.09 g/mol
    Molecular Formula C4H6O2
    XLogP30.7
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count1
    Exact Mass86.036779430 g/mol
    Monoisotopic Mass86.036779430 g/mol
    Topological Polar Surface Area37.3 Ų
    Heavy Atom Count6
    Formal Charge0
    Complexity73.6
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 Metabolism/Metabolites

    ...IT /CROTONIC ACID/ IS KNOWN TO BE CONVERTED TO BETA-HYDROXYBUTYRYL-COA BY THE ENZYME KNOWN AS CROTONASE ENOYL CoA HYDRATE PRESENT IN LIVER & OTHER TISSUES.

    Patty, F. (ed.). Industrial Hygiene and Toxicology: Volume II: Toxicology. 2nd ed. New York: Interscience Publishers, 1963., p. 1795