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Tox21_300355

Tox21_300355

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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

Tox21_300355

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 Formula	C₁₂H₂₀O₂
Molecular Weight	196.29 g/mol
XLogP3	3.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	6
Exact Mass	196.146329876 g/mol
Monoisotopic Mass	196.146329876 g/mol
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	233
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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