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    Geranyl Acetate

    ACTIVE PHARMA INGREDIENTS

    MARKET PLACE

    PharmaCompass
    $ API Ref.Price (USD/KG) : 10Xls

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    2D Structure
    Also known as: 105-87-3, Geraniol acetate, Geranyl ethanoate, Bay pine (oyster) oil, Trans-3,7-dimethyl-2,6-octadien-1-yl acetate, Acetic acid, geraniol ester
    Molecular Formula
    C12H20O2
    Molecular Weight
    196.29  g/mol
    InChI Key
    HIGQPQRQIQDZMP-DHZHZOJOSA-N
    FDA UNII
    3W81YG7P9R
    geranyl acetate is a natural product found in Nepeta nepetella, Xylopia sericea, and other organisms with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(2E)-3,7-dimethylocta-2,6-dienyl] acetate
    2.1.2 InChI
    InChI=1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3/b11-8+
    2.1.3 InChI Key
    HIGQPQRQIQDZMP-DHZHZOJOSA-N
    2.1.4 Canonical SMILES
    CC(=CCCC(=CCOC(=O)C)C)C
    2.1.5 Isomeric SMILES
    CC(=CCC/C(=C/COC(=O)C)/C)C
    2.2 Other Identifiers
    2.2.1 UNII
    3W81YG7P9R
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Geraniol Acetate

    2. Geraniol Acetate, (e)-isomer

    3. Geraniol Acetate, (z)-isomer

    4. Nerol Acetate

    5. Neryl Acetate

    2.3.2 Depositor-Supplied Synonyms

    1. 105-87-3

    2. Geraniol Acetate

    3. Geranyl Ethanoate

    4. Bay Pine (oyster) Oil

    5. Trans-3,7-dimethyl-2,6-octadien-1-yl Acetate

    6. Acetic Acid, Geraniol Ester

    7. Geranyl Acetate A

    8. Acetic Acid, Geranyl Ester

    9. [(2e)-3,7-dimethylocta-2,6-dienyl] Acetate

    10. Beta-geranyl Acetate

    11. Trans-geraniol Acetate

    12. Meraneine

    13. 16409-44-2

    14. 3,7-dimethylocta-2,6-dien-1-yl Acetate

    15. Nci-c54728

    16. 3,7-dimethyl-2,6-octadienyl Acetate

    17. Fema No. 2509

    18. Trans-2,6-dimethyl-2,6-octadien-8-yl Ethanoate

    19. Trans-geranyl Acetate

    20. Chebi:5331

    21. 2,6-octadien-1-ol, 3,7-dimethyl-, Acetate, (e)-

    22. 3,7-dimethyl-2-trans, 6-octadienyl Acetate

    23. Nsc 2584

    24. 2,6-dimethyl-2,6-octadiene-8-yl Acetate

    25. 3w81yg7p9r

    26. Trans-3,7-dimethyl-2,6-octadienyl Acetate

    27. 2,6-octadien-1-ol, 3,7-dimethyl-, Acetate

    28. (e)-3,7-dimethylocta-2,6-dien-1-yl Acetate

    29. (2e)-3,7-dimethylocta-2,6-dien-1-yl Acetate

    30. Trans-3,7-dimethyl-2,6-octadien-1-ol, Acetate

    31. 3,7-dimethyloctyl Acetate, Tetradehydro Derivative

    32. Nsc-2584

    33. 2,6-octadien-1-ol, 3,7-dimethyl-, Acetate, Trans-

    34. 1-octanol, 3,7-dimethyl-, Acetate, Tetradehydro Deriv.

    35. 3,7-dimethyl-2e,6-octadienyl Acetate

    36. Geranyl Acetate, Cis-

    37. 1-octanol, 3,7-dimethyl-, 1-acetate, Tetradehydro Deriv.

    38. 3,7-dimethyl-2,6-octadien-1-ylacetate

    39. 3,7-dimethyl-2,6-octadien-1-ol Acetate

    40. Dsstox_cid_654

    41. Geranyl Acetate 100 Microg/ml In Acetonitrile

    42. (e)-3,7-dimethyl-2,6-octadien-1-yl Acetate

    43. Dsstox_rid_75714

    44. 2,6-octadien-1-ol, 3,7-dimethyl-, 1-acetate

    45. Dsstox_gsid_20654

    46. Trans-3,7-dimethyl-2,6-octadien-1-yl Ethanoate

    47. 8022-83-1

    48. 2,6-octadien-1-ol, 3,7-dimethyl-, 1-acetate, (2e)-

    49. Geranylacetat

    50. Nerylacetate

    51. Cas-105-87-3

    52. Trans-3,7- Dimethyl-2,6-octadien-1-ol Acetate

    53. Fema Number 2509

    54. Geranyl Acetate (natural)

    55. Unii-3w81yg7p9r

    56. Ccris 877

    57. Hsdb 586

    58. 68311-13-7

    59. Acetic Acid Geranyl

    60. Einecs 203-341-5

    61. Einecs 269-749-0

    62. Mfcd00015037

    63. Geranyl Acetate 60

    64. Geranyl Acetate, Fcc

    65. Brn 1722815

    66. Geranyl Acetate 98

    67. (2e)-geranyl Acetate

    68. Geranyl Acetate, Extra

    69. Nerol Acetate (6ci)

    70. Starbld0004670

    71. Ai3-00207

    72. 3, 6-octadienyl Acetate

    73. Acetic Acid Geraniol Ester

    74. Monoterpene Acetate Mixture

    75. Ec 203-341-5

    76. Geranyl Acetate, >=97%

    77. Geranyl Acetate Extra

    78. Schembl56913

    79. Schembl56914

    80. 4-02-00-00204 (beilstein Handbook Reference)

    81. Mls002152904

    82. Geranyl Acetate [fcc]

    83. 2,6-octadien-1-ol, 3,7-dimethyl-, Acetate,(e)-

    84. 3,7-dimethyl-2,6-octadien-1-yl Ethanoate, Trans-

    85. Geranyl Acetate [fhfi]

    86. Geranyl Acetate [hsdb]

    87. Geranyl Acetate [inci]

    88. Geranyl Acetate, Natural, Fcc

    89. Chembl1369384

    90. Dtxsid0020654

    91. Chebi:88568

    92. Fema 2509

    93. Nsc2584

    94. Hms2268g10

    95. Hy-n7070

    96. Trans-3,6-octadien-1-ol, Acetate

    97. Zinc1531610

    98. Geranyl Acetate, Analytical Standard

    99. Tox21_202089

    100. Tox21_300355

    101. Wln: 1y & U3yu2ov1-t

    102. Bdbm50037025

    103. Lmfa07010189

    104. S5091

    105. 2, 3,7-dimethyl-, Acetate,(e)-

    106. 2, 3,7-dimethyl-, Acetate, Trans-

    107. 3,7-dimethyl-2,6-octadienyl=acetate

    108. Akos015837938

    109. 2, 3,7-dimethyl-, Acetate, (e)-

    110. Ccg-266559

    111. Cs-w015698

    112. Ncgc00091394-01

    113. Ncgc00091394-02

    114. Ncgc00091394-03

    115. Ncgc00091394-04

    116. Ncgc00254482-01

    117. Ncgc00259638-01

    118. 33843-18-4

    119. Ls-14126

    120. Smr000127400

    121. 3,7-dimethyl-2,6-octadien-1-yl Acetate

    122. (z)-3,7-dimethyl-2,6-octadienyl Acetate

    123. (2e)-3,7-dimethyl-2,6-octadienyl Acetate

    124. 3,7-dimethyl-2,6-octadien-1-ylacetic Acid

    125. G0028

    126. 3,7-dimethyl-acetate(e)-2,6-octadien-1-ol

    127. (2e)-3,7-dimethyl-2,6-octadienyl Acetate #

    128. 3,7-dimethyl-acetate(2e)-2,6-octadien-1-ol

    129. 3,7-dimethyl-acetate(2z)-2,6-octadien-1-ol

    130. 3,7-dimethyl-acetatetrans-2,6-octadien-1-ol

    131. C09861

    132. Cis-3,7-dimethyl-2,6-octadien-1-yl Ethanoate

    133. D70281

    134. Trans-3,7-dimethyl-2,6-octadien-1-ol Acetate

    135. 3,7-dimethyl-1-acetate(2e)-2,6-octadien-1-ol

    136. 3,7-dimethyl-1-acetate(2z)-2,6-octadien-1-ol

    137. Q426437

    138. J-007463

    139. W-108778

    140. 2,6-octadien-1-ol,3,7-dimethyl-,1-acetate,(2e)-

    141. 2,6-octadien-1-ol,3,7-dimethyl-, 1-acetate, (2e)-

    142. Acetic Acid Trans-3,7-dimethyl-oct-2,6-dien-1-yl Ester

    143. Geranyl Acetate, Primary Pharmaceutical Reference Standard

    144. Geranyl Acetate, Food Grade (71% Geranyl Acetate, 29% Citronellyl Acetate)

    145. 3,7-dimethyl-2,6-octadienyl Acetate, Mixture Of Isomers, >97.0% (sum Of Isomers, Gc)

    2.4 Create Date
    2005-03-27
    3 Chemical and Physical Properties
    Molecular Weight 196.29 g/mol
    Molecular Formula C12H20O2
    XLogP33.5
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count6
    Exact Mass196.146329876 g/mol
    Monoisotopic Mass196.146329876 g/mol
    Topological Polar Surface Area26.3 Ų
    Heavy Atom Count14
    Formal Charge0
    Complexity233
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Drug and Medication Information
    4.1 Minimum/Potential Fatal Human Dose

    3(?). 3= MODERATELY TOXIC: PROBABLE ORAL LETHAL DOSE (HUMAN) 0.5-5 G/KG, BETWEEN 1 OZ & 1 PINT (OR 1 LB) FOR 70 KG PERSON (150 LB). /GERANIOL/

    Gosselin, R.E., H.C. Hodge, R.P. Smith, and M.N. Gleason. Clinical Toxicology of Commercial Products. 4th ed. Baltimore: Williams and Wilkins, 1976., p. II-168

    5 Pharmacology and Biochemistry
    5.1 Metabolism/Metabolites

    ASSUMING THAT THESE TERPENE ESTERS ARE HYDROLYZED TO THE ALCOHOLS, THEY PROBABLY ARE THEN OXIDIZED IN PART TO AN ACID KNOWN AS HILDEBRANDT ACID... IN CASE OF GERANIOL, SOME REDUCED HILDEBRANDT ACID (@ 2-3 DOUBLE BOND) IS ALSO FORMED.

    Patty, F. (ed.). Industrial Hygiene and Toxicology: Volume II: Toxicology. 2nd ed. New York: Interscience Publishers, 1963., p. 1864