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2-Decanone

PubChem CID: 12741

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Compound Synonyms 2-Decanone, Decan-2-one, 693-54-9, METHYL OCTYL KETONE, Methyl n-octyl ketone, Octyl methyl ketone, UNII-GX543OLT0R, n-C8H17COCH3, EINECS 211-752-6, GX543OLT0R, MFCD00009571, BRN 1747463, DTXSID9022104, CHEBI:77929, 2-DECANONE [FHFI], CHEMBL47127, DTXCID002104, FEMA NO. 4271, 4-01-00-03367 (Beilstein Handbook Reference), 2-Decanone, >=98%, Methyl noctyl ketone, 2-Decanone, 98%, SCHEMBL103053, 2-Decanone, analytical standard, Tox21_303799, BDBM50409665, LMFA12000044, AKOS009158912, NCGC00357084-01, AS-56271, CAS-693-54-9, SY020322, DB-003265, D1643, NS00022695, D89897, EN300-170618, Q20054515
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 17.1
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Np Classifier Class Oxygenated hydrocarbons
Deep Smiles CCCCCCCCC=O)C
Heavy Atom Count 11.0
Classyfire Class Organooxygen compounds
Description Constituent of essential oil of rue (Ruta graveolens). 2-Decanone is found in herbs and spices and corn.
Classyfire Subclass Carbonyl compounds
Isotope Atom Count 0.0
Molecular Complexity 97.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id O00748, Q91WG0, Q29550, A1ZA98, O75762
Iupac Name decan-2-one
Prediction Hob 1.0
Class Carbonyl compounds
Veber Rule True
Classyfire Superclass Organic oxygen compounds
Target Id NPT203
Xlogp 3.7
Superclass Organooxygen compounds
Subclass Ketones
Gsk 4 400 Rule True
Molecular Formula C10H20O
Prediction Swissadme 0.0
Inchi Key ZAJNGDIORYACQU-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.9
Logs -3.04
Rotatable Bond Count 7.0
State Liquid
Logd 3.32
Synonyms Decan-2-one, Decanedioic acid, monoethyl ester, Methyl n-octyl ketone, Methyl octyl ketone, n-C8H17COCH3, Octyl methyl ketone, Methyl N-octyl ketone, N-C8H17COCH3, 2-Decanone, 2-decanone, 2decanone, decan-2-one, decan-zone, methyl octyl ketone
Substituent Name Ketone, Hydrocarbon derivative, Aliphatic acyclic compound
Esol Class Soluble
Functional Groups CC(C)=O
Compound Name 2-Decanone
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 156.151
Formal Charge 0.0
Monoisotopic Mass 156.151
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 156.26
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aliphatic acyclic compounds
Lipinski Rule Of 5 True
Esol -2.6967677999999995
Inchi InChI=1S/C10H20O/c1-3-4-5-6-7-8-9-10(2)11/h3-9H2,1-2H3
Smiles CCCCCCCCC(=O)C
Nring 0.0
Np Classifier Biosynthetic Pathway Fatty acids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Ketones
Np Classifier Superclass Fatty acyls

  • 1. Outgoing r'ship FOUND_IN to/from Abelmoschus Moschatus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730070203
  • 2. Outgoing r'ship FOUND_IN to/from Acmella Oleracea (Plant) Rel Props:Reference:
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  • 5. Outgoing r'ship FOUND_IN to/from Aglaia Cordata (Plant) Rel Props:Reference:
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  • 7. Outgoing r'ship FOUND_IN to/from Alnus Cordata (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Aloe (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Aloe Abyssinica (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Aloe Africana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Aloe Arborescens (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Aloe Ballyi (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Aloe Barbadensis (Plant) Rel Props:Source_db:npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Aloe Christianii (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Aloe Deltoideodonta (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Aloe Ferox (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Aloe Indica (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Aloe Littoralis (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Aloe Marlothii (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Aloe Microstigma (Plant) Rel Props:Reference:
  • 21. Outgoing r'ship FOUND_IN to/from Aloe Nobilis (Plant) Rel Props:Reference:
  • 22. Outgoing r'ship FOUND_IN to/from Aloe Perryi (Plant) Rel Props:Reference:
  • 23. Outgoing r'ship FOUND_IN to/from Aloe Ruspoliana (Plant) Rel Props:Reference:
  • 24. Outgoing r'ship FOUND_IN to/from Aloe Saponaria (Plant) Rel Props:Reference:
  • 25. Outgoing r'ship FOUND_IN to/from Aloe Socotrina (Plant) Rel Props:Reference:
  • 26. Outgoing r'ship FOUND_IN to/from Aloe Spicata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 27. Outgoing r'ship FOUND_IN to/from Aloe Succotrina (Plant) Rel Props:Reference:
  • 28. Outgoing r'ship FOUND_IN to/from Aloe Vera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 29. Outgoing r'ship FOUND_IN to/from Aloe Vulgaris (Plant) Rel Props:Reference:
  • 30. Outgoing r'ship FOUND_IN to/from Amphorogyne Spicata (Plant) Rel Props:Reference:
  • 31. Outgoing r'ship FOUND_IN to/from Anoectochilus Roxburghii (Plant) Rel Props:Reference:https://doi.org/10.1016/j.indcrop.2014.06.009
  • 32. Outgoing r'ship FOUND_IN to/from Antiaris Africana (Plant) Rel Props:Reference:
  • 33. Outgoing r'ship FOUND_IN to/from Aralia Cordata (Plant) Rel Props:Reference:
  • 34. Outgoing r'ship FOUND_IN to/from Aristolochia Longa (Plant) Rel Props:Reference:
  • 35. Outgoing r'ship FOUND_IN to/from Austrotaxus Spicata (Plant) Rel Props:Reference:
  • 36. Outgoing r'ship FOUND_IN to/from Brassica Alba (Plant) Rel Props:Reference:
  • 37. Outgoing r'ship FOUND_IN to/from Brassica Campestris (Plant) Rel Props:Reference:
  • 38. Outgoing r'ship FOUND_IN to/from Brassica Carinata (Plant) Rel Props:Reference:
  • 39. Outgoing r'ship FOUND_IN to/from Brassica Integrifolia (Plant) Rel Props:Reference:
  • 40. Outgoing r'ship FOUND_IN to/from Brassica Juncea (Plant) Rel Props:Reference:
  • 41. Outgoing r'ship FOUND_IN to/from Brassica Napus (Plant) Rel Props:Reference:
  • 42. Outgoing r'ship FOUND_IN to/from Brassica Nigra (Plant) Rel Props:Reference:
  • 43. Outgoing r'ship FOUND_IN to/from Brassica Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
  • 44. Outgoing r'ship FOUND_IN to/from Brassica Rapa (Plant) Rel Props:Reference:
  • 45. Outgoing r'ship FOUND_IN to/from Brassica Rutabaga (Plant) Rel Props:Reference:
  • 46. Outgoing r'ship FOUND_IN to/from Brassica Varigiata (Plant) Rel Props:Reference:
  • 47. Outgoing r'ship FOUND_IN to/from Buddleja Cordata (Plant) Rel Props:Reference:
  • 48. Outgoing r'ship FOUND_IN to/from Campsis Grandiflora (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730040304
  • 49. Outgoing r'ship FOUND_IN to/from Canavalia Africana (Plant) Rel Props:Reference:
  • 50. Outgoing r'ship FOUND_IN to/from Carpinus Cordata (Plant) Rel Props:Reference:
  • 51. Outgoing r'ship FOUND_IN to/from Cautleya Spicata (Plant) Rel Props:Reference:
  • 52. Outgoing r'ship FOUND_IN to/from Circaea Cordata (Plant) Rel Props:Reference:
  • 53. Outgoing r'ship FOUND_IN to/from Citrus Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700375
  • 54. Outgoing r'ship FOUND_IN to/from Curcuma Aeruginosa (Plant) Rel Props:Reference:
  • 55. Outgoing r'ship FOUND_IN to/from Curcuma Amada (Plant) Rel Props:Reference:
  • 56. Outgoing r'ship FOUND_IN to/from Curcuma Angustifolia (Plant) Rel Props:Reference:
  • 57. Outgoing r'ship FOUND_IN to/from Curcuma Aromatica (Plant) Rel Props:Reference:
  • 58. Outgoing r'ship FOUND_IN to/from Curcuma Caesia (Plant) Rel Props:Reference:
  • 59. Outgoing r'ship FOUND_IN to/from Curcuma Domestica (Plant) Rel Props:Reference:
  • 60. Outgoing r'ship FOUND_IN to/from Curcuma Heyneana (Plant) Rel Props:Reference:
  • 61. Outgoing r'ship FOUND_IN to/from Curcuma Inodora (Plant) Rel Props:Reference:
  • 62. Outgoing r'ship FOUND_IN to/from Curcuma Kwangsiensis (Plant) Rel Props:Reference:
  • 63. Outgoing r'ship FOUND_IN to/from Curcuma Longa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 64. Outgoing r'ship FOUND_IN to/from Curcuma Mangga (Plant) Rel Props:Reference:
  • 65. Outgoing r'ship FOUND_IN to/from Curcuma Montana (Plant) Rel Props:Reference:
  • 66. Outgoing r'ship FOUND_IN to/from Curcuma Petiolata (Plant) Rel Props:Reference:
  • 67. Outgoing r'ship FOUND_IN to/from Curcuma Phaeocaulis (Plant) Rel Props:Reference:
  • 68. Outgoing r'ship FOUND_IN to/from Curcuma Pseudomontana (Plant) Rel Props:Reference:
  • 69. Outgoing r'ship FOUND_IN to/from Curcuma Rubescens (Plant) Rel Props:Reference:
  • 70. Outgoing r'ship FOUND_IN to/from Curcuma Wenyujin (Plant) Rel Props:Reference:
  • 71. Outgoing r'ship FOUND_IN to/from Curcuma Xanthorrhiza (Plant) Rel Props:Reference:
  • 72. Outgoing r'ship FOUND_IN to/from Curcuma Zanthorrhiza (Plant) Rel Props:Reference:
  • 73. Outgoing r'ship FOUND_IN to/from Curcuma Zedoaria (Plant) Rel Props:Reference:
  • 74. Outgoing r'ship FOUND_IN to/from Curcuma Zerumbet (Plant) Rel Props:Reference:
  • 75. Outgoing r'ship FOUND_IN to/from Datura Ferox (Plant) Rel Props:Reference:
  • 76. Outgoing r'ship FOUND_IN to/from Daucus Carota (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2015.1010596
  • 77. Outgoing r'ship FOUND_IN to/from Drymaria Cordata (Plant) Rel Props:Reference:
  • 78. Outgoing r'ship FOUND_IN to/from Engelhardtia Spicata (Plant) Rel Props:Reference:
  • 79. Outgoing r'ship FOUND_IN to/from Entada Africana (Plant) Rel Props:Reference:
  • 80. Outgoing r'ship FOUND_IN to/from Ephedra Sinica (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199701)12:1<15::aid-ffj604>3.0.co;2-5
  • 81. Outgoing r'ship FOUND_IN to/from Eryngium Foetidum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.9700751
  • 82. Outgoing r'ship FOUND_IN to/from Eucalyptus Cordata (Plant) Rel Props:Reference:
  • 83. Outgoing r'ship FOUND_IN to/from Euryale Ferox (Plant) Rel Props:Reference:
  • 84. Outgoing r'ship FOUND_IN to/from Ficus Cordata (Plant) Rel Props:Reference:
  • 85. Outgoing r'ship FOUND_IN to/from Galenia Africana (Plant) Rel Props:Reference:
  • 86. Outgoing r'ship FOUND_IN to/from Garcinia Spicata (Plant) Rel Props:Reference:
  • 87. Outgoing r'ship FOUND_IN to/from Gentiana Spicata (Plant) Rel Props:Reference:
  • 88. Outgoing r'ship FOUND_IN to/from Hierochloe Odorata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730060108
  • 89. Outgoing r'ship FOUND_IN to/from Houttuynia Cordata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 90. Outgoing r'ship FOUND_IN to/from Humulus Japonicus (Plant) Rel Props:Reference:
  • 91. Outgoing r'ship FOUND_IN to/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 92. Outgoing r'ship FOUND_IN to/from Humulus Scandens (Plant) Rel Props:Reference:
  • 93. Outgoing r'ship FOUND_IN to/from Indigofera Spicata (Plant) Rel Props:Reference:
  • 94. Outgoing r'ship FOUND_IN to/from Kigelia Africana (Plant) Rel Props:Reference:
  • 95. Outgoing r'ship FOUND_IN to/from Kiggelaria Africana (Plant) Rel Props:Reference:
  • 96. Outgoing r'ship FOUND_IN to/from Liatris Spicata (Plant) Rel Props:Reference:
  • 97. Outgoing r'ship FOUND_IN to/from Liriope Spicata (Plant) Rel Props:Reference:
  • 98. Outgoing r'ship FOUND_IN to/from Machilus Gamblei (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698500
  • 99. Outgoing r'ship FOUND_IN to/from Macleaya Cordata (Plant) Rel Props:Reference:
  • 100. Outgoing r'ship FOUND_IN to/from Mammea Africana (Plant) Rel Props:Reference:
  • 101. Outgoing r'ship FOUND_IN to/from Mentha Spicata (Plant) Rel Props:Reference:
  • 102. Outgoing r'ship FOUND_IN to/from Mesua Ferrea (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700955
  • 103. Outgoing r'ship FOUND_IN to/from Mikania Cordata (Plant) Rel Props:Reference:
  • 104. Outgoing r'ship FOUND_IN to/from Moullava Spicata (Plant) Rel Props:Reference:
  • 105. Outgoing r'ship FOUND_IN to/from Myrsine Africana (Plant) Rel Props:Reference:
  • 106. Outgoing r'ship FOUND_IN to/from Neptunia Oleracea (Plant) Rel Props:Reference:
  • 107. Outgoing r'ship FOUND_IN to/from Orymaria Cordata (Plant) Rel Props:Reference:
  • 108. Outgoing r'ship FOUND_IN to/from Pinus Sylvestris (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9699413
  • 109. Outgoing r'ship FOUND_IN to/from Polygala Senega (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100408
  • 110. Outgoing r'ship FOUND_IN to/from Portulaca Oleracea (Plant) Rel Props:Reference:
  • 111. Outgoing r'ship FOUND_IN to/from Prosopis Africana (Plant) Rel Props:Reference:
  • 112. Outgoing r'ship FOUND_IN to/from Prunella Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644102
  • 113. Outgoing r'ship FOUND_IN to/from Prunus Africana (Plant) Rel Props:Reference:
  • 114. Outgoing r'ship FOUND_IN to/from Quassia Africana (Plant) Rel Props:Reference:
  • 115. Outgoing r'ship FOUND_IN to/from Rhus Coriaria (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698267
  • 116. Outgoing r'ship FOUND_IN to/from Rosa Davurica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730050212
  • 117. Outgoing r'ship FOUND_IN to/from Ruta Chalepensis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.895207
  • 118. Outgoing r'ship FOUND_IN to/from Ruta Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644047
  • 119. Outgoing r'ship FOUND_IN to/from Salacia Cordata (Plant) Rel Props:Reference:
  • 120. Outgoing r'ship FOUND_IN to/from Schenkia Spicata (Plant) Rel Props:Reference:
  • 121. Outgoing r'ship FOUND_IN to/from Sida Cordata (Plant) Rel Props:Reference:
  • 122. Outgoing r'ship FOUND_IN to/from Solanum Ferox (Plant) Rel Props:Reference:
  • 123. Outgoing r'ship FOUND_IN to/from Spilanthes Oleracea (Plant) Rel Props:Reference:
  • 124. Outgoing r'ship FOUND_IN to/from Spinacia Oleracea (Plant) Rel Props:Reference:
  • 125. Outgoing r'ship FOUND_IN to/from Stephania Longa (Plant) Rel Props:Reference:
  • 126. Outgoing r'ship FOUND_IN to/from Swertia Cordata (Plant) Rel Props:Reference:
  • 127. Outgoing r'ship FOUND_IN to/from Symplocos Spicata (Plant) Rel Props:Reference:
  • 128. Outgoing r'ship FOUND_IN to/from Telosma Cordata (Plant) Rel Props:Reference:
  • 129. Outgoing r'ship FOUND_IN to/from Thymbra Spicata (Plant) Rel Props:Reference:
  • 130. Outgoing r'ship FOUND_IN to/from Tilia Cordata (Plant) Rel Props:Reference:
  • 131. Outgoing r'ship FOUND_IN to/from Trichosanthes Cordata (Plant) Rel Props:Reference:
  • 132. Outgoing r'ship FOUND_IN to/from Uncaria Africana (Plant) Rel Props:Reference:
  • 133. Outgoing r'ship FOUND_IN to/from Uncaria Cordata (Plant) Rel Props:Reference:
  • 134. Outgoing r'ship FOUND_IN to/from Viola Odorata (Plant) Rel Props:Reference:ISBN:9788172363093
  • 135. Outgoing r'ship FOUND_IN to/from Viscum Album (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9701029
  • 136. Outgoing r'ship FOUND_IN to/from Wagatea Spicata (Plant) Rel Props:Reference:
  • 137. Outgoing r'ship FOUND_IN to/from Zanthoxylum Nitidum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699517
  • 138. Outgoing r'ship FOUND_IN to/from Zanthoxylum Ovalifolium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699517
  • 139. Outgoing r'ship FOUND_IN to/from Zanthoxylum Rhetsa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699517
  • 140. Outgoing r'ship FOUND_IN to/from Zea Mays (Plant) Rel Props:Source_db:fooddb_chem_all
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