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3-Hexenyl isovalerate, (3Z)-

PubChem CID: 5367681

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Compound Synonyms cis-3-Hexenyl isovalerate, 35154-45-1, (Z)-3-Hexenyl isovalerate, [(Z)-hex-3-enyl] 3-methylbutanoate, (Z)-3-Hexen-1-yl isovalerate, cis-3-Hexenyl isopentanoate, (Z)-Hex-3-enyl isovalerate, (Z)-3-Hexenyl 3-methylbutyrate, (Z)-Hex-3-enyl 3-methylbutanoate, 3-Hexenyl isopentanoate, Hex-3-enyl isovalerate, cis-3-Hexenyl 3-methylbutanoate, cis-Hex-3-enyl 3-methylbutanoate, Isovaleric acid, 3-hexenyl ester, 3-Hexenyl 3-methylbutanoate, EINECS 252-404-3, AI3-35966, FEMA No. 3498, 3-Hexenyl isovalerate, (3Z)-, 3-Hexen-1-yl 3-methylbutanoate, (Z)-3-hexenyl 3-methylbutanoate, Butanoic acid, 3-methyl-, (3Z)-3-hexenyl ester, Butanoic acid, 3-methyl-, 3-hexenyl ester, (Z)-, Isovaleric acid cis-3-hexenyl ester, 3-Hexenyl 3-methylbutanoate, (3Z)-, BRN 2433447, Butanoic acid, 3-methyl-, (3Z)-3-hexen-1-yl ester, L9KN8775G8, EINECS 233-104-1, ISOVALERIC ACID, 3-HEXENYL ESTER, (Z)-, 3-Hexenyl isovalerate, (Z)-3-Hexenyl isopentanoate, (Z)-Hex-3-en-1-yl 3-methylbutanoate, (3Z)-3-Hexenyl 3-methylbutanoate, 3-HEXENYL ISOVALERATE, CIS-, CIS-3-HEXENYL-3-METHYLBUTYRATE, CIS-3-HEXENYL ISOVALERATE [FHFI], (Z)-3-HEXENYL ISOVALERATE [FCC], WE(6:1(3Z)/4:0(3Me)), Butanoic acid, 3-methyl-, 3-hexen-1-yl ester, ((Z)-hex-3-enyl) 3-methylbutanoate, FEMA 3498, UNII-L9KN8775G8, [(E)-hex-3-enyl] 3-methylbutanoate, MFCD00036533, 3Z-Hexenyl Isovalerate, cis-3-Hexenyl iso-valerate, (3Z)-3-hexenyl isovalerate, SCHEMBL573191, DTXSID2052029, AIQLNKITFBJPFO-WAYWQWQTSA-, CHEBI:172060, , cis, -3-Hexenyl 3-methylbutanoate, 3-Hexenyl ester(Z)-Isovaleric acid, LMFA07010592, (Z)-Hex-3-en-1-yl3-methylbutanoate, Isovaleric acid cis-3-hexen-1-yl ester, 3-Methyl-3-hexenyl ester(Z)-Butanoic acid, I0307, NS00012583, D91124, (3Z)-HEX-3-EN-1-YL 3-METHYLBUTANOATE, cis-3-Hexenyl 3-methylbutanoate, >=97%, FCC, FG, Q27282877, 252-404-3, InChI=1/C11H20O2/c1-4-5-6-7-8-13-11(12)9-10(2)3/h5-6,10H,4,7-9H2,1-3H3/b6-5-
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 26.3
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Np Classifier Class Wax monoesters
Deep Smiles CC/C=CCCOC=O)CCC)C
Heavy Atom Count 13.0
Classyfire Class Fatty acyls
Description Food flavour. Present in tabasco pepper, bell pepper, black tea, sage, cherimaya, Mentha subspecies, nectarine, lamb's lettuce and other plants
Classyfire Subclass Fatty acid esters
Isotope Atom Count 0.0
Molecular Complexity 159.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name [(Z)-hex-3-enyl] 3-methylbutanoate
Prediction Hob 1.0
Class Fatty Acyls
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 3.2
Superclass Lipids and lipid-like molecules
Subclass Fatty acid esters
Gsk 4 400 Rule True
Molecular Formula C11H20O2
Prediction Swissadme 1.0
Inchi Key AIQLNKITFBJPFO-WAYWQWQTSA-N
Silicos It Class Soluble
Fcsp3 0.7272727272727273
Logs -3.594
Rotatable Bond Count 7.0
Logd 3.335
Synonyms (3Z)-3-Hexenyl 3-methylbutanoate, (Z)-3-Hexen-1-yl isovalerate, (Z)-3-hexenyl 3-methylbutanoate, (Z)-3-Hexenyl 3-methylbutyrate, (Z)-3-Hexenyl isopentanoate, (Z)-3-Hexenyl isovalerate, (Z)-Hex-3-enyl 3-methylbutanoate, (Z)-Hex-3-enyl isovalerate, 3-Hexen-1-yl 3-methylbutanoate, 3-Hexenyl 3-methylbutanoate, 3-Hexenyl ester(Z)-isovaleric acid, 3-Hexenyl isopentanoate, 3-Hexenyl isovalerate, 3-Methyl-3-hexenyl ester(Z)-butanoic acid, Butanoic acid, 3-methyl-, (3Z)-3-hexen-1-yl ester, Butanoic acid, 3-methyl-, (3Z)-3-hexenyl ester, Butanoic acid, 3-methyl-, 3-hexen-1-yl ester, Butanoic acid, 3-methyl-, 3-hexenyl ester, Butanoic acid, 3-methyl-, 3-hexenyl ester, (Z)-, cis-3-Hexenyl 3-methylbutanoate, cis-3-Hexenyl isopentanoate, cis-3-Hexenyl isovalerate, cis-Hex-3-enyl 3-methylbutanoate, FEMA 3498, Hex-3-enyl isovalerate, Isovaleric acid cis-3-hexenyl ester, Isovaleric Acid, 3-hexenyl Ester, Isovaleric acid, 3-hexenyl ester, (Z)-, cis-3-Hexenyl 3-methylbutanoic acid, (Z)-3-Hexenyl 3-methylbutanoate, Isovaleric acid, 3-hexenyl ester, (Z)-3-Hexenyl 3-methylbutanoic acid, (2)-3-hexenyl isovalerate, (z)- hex-3-en-1-yl valerate, (z)-3-hexenyi isovalerate, (z)-3-hexenyl isovalerate, cis-3-hexenyl isovalerate, cis-hexenyl isovalerate
Esol Class Soluble
Functional Groups C/C=CC, COC(C)=O
Compound Name 3-Hexenyl isovalerate, (3Z)-
Kingdom Organic compounds
Prediction Hob Swissadme 1.0
Exact Mass 184.146
Formal Charge 0.0
Monoisotopic Mass 184.146
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 184.27
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 1.0
Molecular Framework Aliphatic acyclic compounds
Lipinski Rule Of 5 True
Esol -2.5050297999999995
Inchi InChI=1S/C11H20O2/c1-4-5-6-7-8-13-11(12)9-10(2)3/h5-6,10H,4,7-9H2,1-3H3/b6-5-
Smiles CC/C=C\CCOC(=O)CC(C)C
Nring 0.0
Np Classifier Biosynthetic Pathway Fatty acids
Defined Bond Stereocenter Count 1.0
Egan Rule True
Taxonomy Direct Parent Fatty acid esters
Np Classifier Superclass Fatty esters

  • 1. Outgoing r'ship FOUND_IN to/from Abies Canadensis (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Ajuga Australis (Plant) Rel Props:Reference:
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  • 16. Outgoing r'ship FOUND_IN to/from Ajuga Reptans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Ajuga Spectabilis (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Ajuga Taiwanensis (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Anacardium Occidentale (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9699407
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  • 21. Outgoing r'ship FOUND_IN to/from Anethum Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9712206
  • 22. Outgoing r'ship FOUND_IN to/from Artemisia Annua (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1526127
  • 23. Outgoing r'ship FOUND_IN to/from Artemisia Judaica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3525
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  • 28. Outgoing r'ship FOUND_IN to/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all; Reference:
  • 29. Outgoing r'ship FOUND_IN to/from Capsicum Baccatum (Plant) Rel Props:Reference:
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  • 31. Outgoing r'ship FOUND_IN to/from Capsicum Frutescens (Plant) Rel Props:Reference:
  • 32. Outgoing r'ship FOUND_IN to/from Capsicum Minimum (Plant) Rel Props:Reference:
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  • 38. Outgoing r'ship FOUND_IN to/from Coriandrum Sativum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9712206
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  • 40. Outgoing r'ship FOUND_IN to/from Dracocephalum Moldavica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9712206
  • 41. Outgoing r'ship FOUND_IN to/from Erigeron Canadensis (Plant) Rel Props:Reference:
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  • 43. Outgoing r'ship FOUND_IN to/from Foeniculum Vulgare (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9712206
  • 44. Outgoing r'ship FOUND_IN to/from Girgensohnia Diptera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 45. Outgoing r'ship FOUND_IN to/from Girgensohnia Oppositiflora (Plant) Rel Props:Reference:
  • 46. Outgoing r'ship FOUND_IN to/from Goniothalamus Arvensis (Plant) Rel Props:Reference:
  • 47. Outgoing r'ship FOUND_IN to/from Hydrastis Canadensis (Plant) Rel Props:Reference:
  • 48. Outgoing r'ship FOUND_IN to/from Hypericum Reptans (Plant) Rel Props:Reference:
  • 49. Outgoing r'ship FOUND_IN to/from Ipomoea Reptans (Plant) Rel Props:Reference:
  • 50. Outgoing r'ship FOUND_IN to/from Jasminum Sambac (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9698620
  • 51. Outgoing r'ship FOUND_IN to/from Juniperus Chinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699152
  • 52. Outgoing r'ship FOUND_IN to/from Lactuca Canadensis (Plant) Rel Props:Reference:
  • 53. Outgoing r'ship FOUND_IN to/from Laurus Nobilis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9712206
  • 54. Outgoing r'ship FOUND_IN to/from Mentha Aquatica (Plant) Rel Props:Reference:
  • 55. Outgoing r'ship FOUND_IN to/from Mentha Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 56. Outgoing r'ship FOUND_IN to/from Mentha Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 57. Outgoing r'ship FOUND_IN to/from Mentha Cardiaca (Plant) Rel Props:Reference:
  • 58. Outgoing r'ship FOUND_IN to/from Mentha Cordifolia (Plant) Rel Props:Reference:
  • 59. Outgoing r'ship FOUND_IN to/from Mentha Diemenica (Plant) Rel Props:Reference:
  • 60. Outgoing r'ship FOUND_IN to/from Mentha Gattefossei (Plant) Rel Props:Reference:
  • 61. Outgoing r'ship FOUND_IN to/from Mentha Grandiflora (Plant) Rel Props:Reference:
  • 62. Outgoing r'ship FOUND_IN to/from Mentha Incana (Plant) Rel Props:Reference:
  • 63. Outgoing r'ship FOUND_IN to/from Mentha Japonica (Plant) Rel Props:Reference:
  • 64. Outgoing r'ship FOUND_IN to/from Mentha Longifolia (Plant) Rel Props:Reference:
  • 65. Outgoing r'ship FOUND_IN to/from Mentha Piperita (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9712206
  • 66. Outgoing r'ship FOUND_IN to/from Mentha Pulegiformis (Plant) Rel Props:Reference:
  • 67. Outgoing r'ship FOUND_IN to/from Mentha Pulegium (Plant) Rel Props:Reference:
  • 68. Outgoing r'ship FOUND_IN to/from Mentha Requienii (Plant) Rel Props:Reference:
  • 69. Outgoing r'ship FOUND_IN to/from Mentha Rotundifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.854507
  • 70. Outgoing r'ship FOUND_IN to/from Mentha Spicata (Plant) Rel Props:Reference:
  • 71. Outgoing r'ship FOUND_IN to/from Mentha Suaveolens (Plant) Rel Props:Reference:
  • 72. Outgoing r'ship FOUND_IN to/from Mentha Sylvestris (Plant) Rel Props:Reference:
  • 73. Outgoing r'ship FOUND_IN to/from Mentha Timija (Plant) Rel Props:Reference:
  • 74. Outgoing r'ship FOUND_IN to/from Mentha X (Plant) Rel Props:Reference:
  • 75. Outgoing r'ship FOUND_IN to/from Murraya Paniculata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699376
  • 76. Outgoing r'ship FOUND_IN to/from Nepeta Nuda (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700933
  • 77. Outgoing r'ship FOUND_IN to/from Nigella Arvensis (Plant) Rel Props:Reference:
  • 78. Outgoing r'ship FOUND_IN to/from Ocimum Basilicum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9712206
  • 79. Outgoing r'ship FOUND_IN to/from Pelargonium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.12067128
  • 80. Outgoing r'ship FOUND_IN to/from Petroselinum Crispum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9712206
  • 81. Outgoing r'ship FOUND_IN to/from Pistacia Lentiscus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9712031
  • 82. Outgoing r'ship FOUND_IN to/from Pistacia Terebinthus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699121
  • 83. Outgoing r'ship FOUND_IN to/from Plectranthus Glabratus (Plant) Rel Props:Reference:
  • 84. Outgoing r'ship FOUND_IN to/from Polygala Arvensis (Plant) Rel Props:Reference:
  • 85. Outgoing r'ship FOUND_IN to/from Potentilla Reptans (Plant) Rel Props:Reference:
  • 86. Outgoing r'ship FOUND_IN to/from Ranunculus Arvensis (Plant) Rel Props:Reference:
  • 87. Outgoing r'ship FOUND_IN to/from Sambucus Canadensis (Plant) Rel Props:Reference:
  • 88. Outgoing r'ship FOUND_IN to/from Sanguinaria Canadensis (Plant) Rel Props:Reference:
  • 89. Outgoing r'ship FOUND_IN to/from Satureja Hortensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9712206
  • 90. Outgoing r'ship FOUND_IN to/from Senna Alata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698946
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  • 92. Outgoing r'ship FOUND_IN to/from Smallanthus Glabratus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 93. Outgoing r'ship FOUND_IN to/from Solidago Canadensis (Plant) Rel Props:Reference:
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  • 96. Outgoing r'ship FOUND_IN to/from Taxus Canadensis (Plant) Rel Props:Reference:
  • 97. Outgoing r'ship FOUND_IN to/from Teucrium Chamaedrys (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700133
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  • 99. Outgoing r'ship FOUND_IN to/from Thymus Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9712206
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  • 101. Outgoing r'ship FOUND_IN to/from Veronica Arvensis (Plant) Rel Props:Reference:
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