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2-Hexanone

PubChem CID: 11583

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Compound Synonyms 2-HEXANONE, Hexan-2-one, 591-78-6, Butyl methyl ketone, Hexanone, Methyl butyl ketone, 2-Oxohexane, Propylacetone, n-Butyl methyl ketone, Methyl N-butyl ketone, Hexanone-2, Ketone, butyl methyl, MNBK, methyl-n-butyl ketone, HSDB 543, 2-Hexanone Methyl n-butyl ketone, EINECS 209-731-1, 6QDY60NH6N, BRN 1737676, CCRIS 8810, 30637-87-7, n-C4H9COCH3, 2-HEXANONE [HSDB], DTXSID0022068, CHEBI:89206, METHYL BUTYL KETONE [MI], METHYLBUTYLKETONE [USP-RS], 4-01-00-03298 (Beilstein Handbook Reference), 2-Hexanone, analytical standard, METHYLBUTYLKETONE (USP-RS), 2 Hexanone, methylbutyl ketone, Butylmethyl Ketone, Hexan 2 one, Ketone, Butylmethyl, Methyl n Butyl Ketone, Ketone, Methyl n-Butyl, n-Butyl Ketone, Methyl, UNII-6QDY60NH6N, 2-hexanal, hexane-2-one, 2 -hexanone, methyl-4-pentanone, Butyl-methyl ketone, Methyl nbutyl ketone, 2-Hexanone (OSHA), SCHEMBL43282, 2-hexanone_GurudeebanSatyavani, CHEMBL195861, DTXCID202068, 2-Hexanone, reagent grade, 98%, STR04219, BBL011434, LMFA12000048, MFCD00009482, STL146542, Methyl n-butyl ketone (ACGIH:OSHA), AKOS000118992, 2-Hexanone, purum, >=96.0% (GC), FH139049, PD124154, DB-003271, H0114, NS00008836, EN300-19141, A801945, A832195, Q209404, Q63399049, F0001-1552, 209-731-1
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 CCCCC=O)C
Heavy Atom Count 7.0
Classyfire Class Organooxygen compounds
Description Present in hop oil (Humulus lupulus), potato (Solanum tuberosum) and groundnuts (Arachis hypogaea) 2-Oxohexane is a volatile organic compound. 2-Oxohexane is occasionally found as a volatile component of normal human biofluids. 2-Oxohexane is an hexacarbon solvent, Hexan-2-one is the organic compound with the formula C4H9COCH3. This colorless to pale yellow liquid has a sharp odor. It is a ketone and often known either as MBK (methyl butyl ketone) or 2-hexanone. It dissolves very easily in water, and can evaporate easily into the air as a vapor. Hexan-2-one was used in the past in paint and paint thinner, to make other chemical substances, and to dissolve oils and waxes., the neurotoxicity of hexacarbon solvents has become apparent and an extensive literature has already developed as a result of the clinical and epidemiological implications of the human disease. The main neurological disorders associated with chronic volatile substance are peripheral neuropathy, cerebellar disease, chronic encephalopathy and dementia. Apart from peripheral neuropathy, the clinical features are non-specific, evidence for solvent-related toxicity is in most cases circumstantial and there is no clear dose/response relationship. (PMID: 5556886, 6278344, 2550357). 2-Hexanone is found in many foods, some of which are nuts, cereals and cereal products, pepper (c. annuum), and cloves.
Classyfire Subclass Carbonyl compounds
Isotope Atom Count 0.0
Molecular Complexity 57.2
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name hexan-2-one
Prediction Hob 1.0
Class Carbonyl compounds
Veber Rule True
Classyfire Superclass Organic oxygen compounds
Xlogp 1.4
Superclass Organooxygen compounds
Subclass Ketones
Gsk 4 400 Rule True
Molecular Formula C6H12O
Prediction Swissadme 0.0
Inchi Key QQZOPKMRPOGIEB-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.8333333333333334
Rotatable Bond Count 3.0
State Liquid
Synonyms 2-Hexanone Methyl n-butyl ketone, 2-Oxohexane, Butyl methyl ketone, Hexan-2-one, Hexanone-2, Ketone, butyl methyl, MBK, Methyl butyl ketone, Methyl n-butyl ketone, MNBK, N-butyl methyl ketone, n-C4H9COCH3, Propylacetone, 2-Hexanone, 2-Hexanone methyl N-butyl ketone, n-Butyl methyl ketone, N-C4H9COCH3, Butylmethyl ketone, Ketone, butylmethyl, 2 Hexanone, Hexan 2 one, Ketone, methyl N-butyl, Methyl N butyl ketone, N-Butyl ketone, methyl, 2-hexanone, hexan-2-one
Substituent Name Ketone, Hydrocarbon derivative, Aliphatic acyclic compound
Esol Class Very soluble
Functional Groups CC(C)=O
Compound Name 2-Hexanone
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 100.089
Formal Charge 0.0
Monoisotopic Mass 100.089
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 100.16
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 -1.1323982
Inchi InChI=1S/C6H12O/c1-3-4-5-6(2)7/h3-5H2,1-2H3
Smiles CCCCC(=O)C
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 Alkanna Cappadocica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Aloe Africana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Aloe Barbadensis (Plant) Rel Props:Source_db:npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Aloe Ferox (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Aloe Spicata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Aloe Vera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Ananas Comosus (Plant) Rel Props:Reference:ISBN:9780896038776
  • 8. Outgoing r'ship FOUND_IN to/from Artemisia Dentata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Atalantia Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Buddleja Cordata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Capsicum Annuum (Plant) Rel Props:Source_db:fooddb_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Coffea Arabica (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199701)12:1<9::aid-ffj606>3.0.co;2-p
  • 13. Outgoing r'ship FOUND_IN to/from Colocasia Esculenta (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700849
  • 14. Outgoing r'ship FOUND_IN to/from Cordia Sebestena (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.884758
  • 15. Outgoing r'ship FOUND_IN to/from Crambe Tatarica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Diospyros Eriantha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Fritillaria Ningguoensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Hedychium Coronarium (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730060310
  • 19. Outgoing r'ship FOUND_IN to/from Hierochloe Odorata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730060108
  • 20. Outgoing r'ship FOUND_IN to/from Hoffmannia Strigillosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Hyssopus Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Juniperus Rigida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Lavandula Angustifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1989.9697796
  • 25. Outgoing r'ship FOUND_IN to/from Lemaireocereus Griseus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Lonicera Japonica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730090609
  • 27. Outgoing r'ship FOUND_IN to/from Maclura Pomifera (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699833
  • 28. Outgoing r'ship FOUND_IN to/from Millettia Erythrocalyx (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 29. Outgoing r'ship FOUND_IN to/from Momordica Charantia (Plant) Rel Props:Reference:ISBN:9788172362461
  • 30. Outgoing r'ship FOUND_IN to/from Musa Paradisiaca (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9712071
  • 31. Outgoing r'ship FOUND_IN to/from Ononis Vaginalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 32. Outgoing r'ship FOUND_IN to/from Pelargonium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279
  • 33. Outgoing r'ship FOUND_IN to/from Prunus Persica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 34. Outgoing r'ship FOUND_IN to/from Pteris Semipinnata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 35. Outgoing r'ship FOUND_IN to/from Rapanea Lancifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 36. Outgoing r'ship FOUND_IN to/from Rosa Davurica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730050212
  • 37. Outgoing r'ship FOUND_IN to/from Salvia Hispanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 38. Outgoing r'ship FOUND_IN to/from Scorzonera Pseudodivaricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 39. Outgoing r'ship FOUND_IN to/from Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698933
  • 40. Outgoing r'ship FOUND_IN to/from Syncarpia Hillii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 41. Outgoing r'ship FOUND_IN to/from Syzygium Aromaticum (Plant) Rel Props:Source_db:fooddb_chem_all
  • 42. Outgoing r'ship FOUND_IN to/from Theobroma Cacao (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700276
  • 43. Outgoing r'ship FOUND_IN to/from Zea Mays (Plant) Rel Props:Source_db:fooddb_chem_all
  • 44. Outgoing r'ship FOUND_IN to/from Zingiber Officinale (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698692
  • 45. Outgoing r'ship FOUND_IN to/from Ziziphus Jujuba (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9700625
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