This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

2-Octanone

PubChem CID: 8093

Connections displayed (default: 10).
Loading graph...

ℹ️ Click here to know more about the properties
Compound Synonyms 2-OCTANONE, Octan-2-one, 111-13-7, Hexyl methyl ketone, n-Hexyl methyl ketone, Methyl hexyl ketone, Methyl n-hexyl ketone, 2-Oxooctane, 2-Octanone (natural), FEMA No. 2802, FEMA Number 2802, HSDB 5545, octanone-2, NSC 3712, EINECS 203-837-1, UNII-J2G84H29AF, BRN 0635843, J2G84H29AF, CHEBI:87434, AI3-05617, NSC-3712, n-C6H13COCH3, 2-OCTANONE [FHFI], 2-OCTANONE [HSDB], CHEMBL18549, DTXSID4021927, HEXYL METHYL KETONE [MI], METHYL HEXYL KETONE [FCC], 4-01-00-03339 (Beilstein Handbook Reference), 2Oxooctane, Octan2one, octane-2-one, 2- octanone, Methyl nhexyl ketone, nHexyl methyl ketone, MFCD00009540, 2Octanone (natural), SCHEMBL43776, DTXCID301927, 2-Octanone, analytical standard, 2-Octanone, >=98%, FG, FEMA 2802, Octan-2-one, Hexyl methyl ketone, NSC3712, NSC5936, 2-Octanone, natural, 98%, FG, 2-Octanone, reagent grade, 98%, NSC-5936, BBL011429, BDBM50028815, LMFA12000054, STL146536, AKOS005720775, CS-W011125, DA-16705, VS-02947, NS00012615, O0038, EN300-20060, E76016, A802298, Q18611679
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 CCCCCCC=O)C
Heavy Atom Count 9.0
Classyfire Class Organooxygen compounds
Description Trace constituent of plant oilsand is also present in apple, apricot, banana, papaya, wheat bread, other breads, cheddar cheese, Swiss cheese, coffee, black tea, roasted filbert, plum brandy and cooked shrimp. Flavouring ingredient. 2-Octanone is found in many foods, some of which are carrot, crustaceans, alcoholic beverages, and pomes.
Classyfire Subclass Carbonyl compounds
Isotope Atom Count 0.0
Molecular Complexity 76.6
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P10938
Iupac Name octan-2-one
Prediction Hob 1.0
Class Carbonyl compounds
Veber Rule True
Classyfire Superclass Organic oxygen compounds
Xlogp 2.4
Superclass Organooxygen compounds
Subclass Ketones
Gsk 4 400 Rule True
Molecular Formula C8H16O
Prediction Swissadme 0.0
Inchi Key ZPVFWPFBNIEHGJ-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.875
Logs -1.985
Rotatable Bond Count 5.0
State Liquid
Logd 2.675
Synonyms FEMA 2802, Octan-2-one, N-Hexyl methyl ketone, Hexyl methyl ketone, 2-Octanone, 2-octanone, octan-2-one
Substituent Name Ketone, Hydrocarbon derivative, Aliphatic acyclic compound
Esol Class Very soluble
Functional Groups CC(C)=O
Compound Name 2-Octanone
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 128.12
Formal Charge 0.0
Monoisotopic Mass 128.12
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 128.21
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 -1.7980329999999998
Inchi InChI=1S/C8H16O/c1-3-4-5-6-7-8(2)9/h3-7H2,1-2H3
Smiles CCCCCCC(=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 Acacia Tortilis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9699969
  • 2. Outgoing r'ship FOUND_IN to/from Acmella Radicans (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1524
  • 3. Outgoing r'ship FOUND_IN to/from Aloe Africana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Aloe Barbadensis (Plant) Rel Props:Source_db:npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Aloe Ferox (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Aloe Spicata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Aloe Vera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Aloysia Citriodora (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700034
  • 9. Outgoing r'ship FOUND_IN to/from Anisochilus Carnosus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2003.10643332
  • 10. Outgoing r'ship FOUND_IN to/from Aquilaria Malaccensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2011.9700468
  • 11. Outgoing r'ship FOUND_IN to/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Capparis Spinosa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1113205
  • 13. Outgoing r'ship FOUND_IN to/from Capsicum Annuum (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279
  • 14. Outgoing r'ship FOUND_IN to/from Capsicum Frutescens (Plant) Rel Props:Source_db:fooddb_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Carica Papaya (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1248
  • 16. Outgoing r'ship FOUND_IN to/from Carissa Carandas (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698764
  • 17. Outgoing r'ship FOUND_IN to/from Citrus Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700375
  • 18. Outgoing r'ship FOUND_IN to/from Cupressus Sempervirens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700034
  • 19. Outgoing r'ship FOUND_IN to/from Daucus Carota (Plant) Rel Props:Source_db:fooddb_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Eryngium Foetidum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1994.9698401
  • 21. Outgoing r'ship FOUND_IN to/from Hedychium Coronarium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698190
  • 22. Outgoing r'ship FOUND_IN to/from Hierochloe Odorata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730060108
  • 23. Outgoing r'ship FOUND_IN to/from Juglans Regia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1477
  • 24. Outgoing r'ship FOUND_IN to/from Juniperus Communis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700034
  • 25. Outgoing r'ship FOUND_IN to/from Lallemantia Royleana (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1215
  • 26. Outgoing r'ship FOUND_IN to/from Lavandula Angustifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700034
  • 27. Outgoing r'ship FOUND_IN to/from Levisticum Officinale (Plant) Rel Props:Source_db:fooddb_chem_all
  • 28. Outgoing r'ship FOUND_IN to/from Lippia Javanica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9712027
  • 29. Outgoing r'ship FOUND_IN to/from Lonicera Japonica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730090609
  • 30. Outgoing r'ship FOUND_IN to/from Melissa Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700034
  • 31. Outgoing r'ship FOUND_IN to/from Murraya Koenigii (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279
  • 32. Outgoing r'ship FOUND_IN to/from Polygala Senega (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100408
  • 33. Outgoing r'ship FOUND_IN to/from Rhus Coriaria (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.794020
  • 34. Outgoing r'ship FOUND_IN to/from Rosmarinus Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700034
  • 35. Outgoing r'ship FOUND_IN to/from Ruta Chalepensis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.895207
  • 36. Outgoing r'ship FOUND_IN to/from Ruta Graveolens (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279
  • 37. Outgoing r'ship FOUND_IN to/from Senna Alexandrina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 38. Outgoing r'ship FOUND_IN to/from Syzygium Aromaticum (Plant) Rel Props:Source_db:fooddb_chem_all
  • 39. Outgoing r'ship FOUND_IN to/from Theobroma Cacao (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700276
  • 40. Outgoing r'ship FOUND_IN to/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 41. Outgoing r'ship FOUND_IN to/from Zataria Multiflora (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(200003/04)15:2<119::aid-ffj878>3.0.co;2-v
  • 42. Outgoing r'ship FOUND_IN to/from Zea Mays (Plant) Rel Props:Source_db:fooddb_chem_all
  • 43. Outgoing r'ship FOUND_IN to/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 44. Outgoing r'ship FOUND_IN to/from Ziziphus Jujuba (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9700625
Back to Browse   Back to Home