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Methyl hexanoate

PubChem CID: 7824

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Compound Synonyms METHYL HEXANOATE, Methyl caproate, 106-70-7, Hexanoic acid, methyl ester, Hexanoic Acid Methyl Ester, Methyl hexoate, Methyl n-hexanoate, Methyl capronate, Methyl hexylate, Caproic acid methyl ester, Methyl n-hexoate, FEMA No. 2708, formyl hexanoate, Caproic acid, methyl ester, NSC 5023, n-Caproic acid methyl ester, EINECS 203-425-1, Methyl ester of hexanoic acid, UNII-246364VPJS, BRN 1744683, HEXANOIC ACID,METHYL ESTER, NSC-5023, C06 FAME, METHYL HEXANOATE [FCC], METHYL HEXANOATE [FHFI], DTXSID0047616, CHEBI:77322, WE(1:0/6:0), METHYL CAPROATE [USP-RS], EC 203-425-1, 246364VPJS, MFCD00009510, Methyl-d3Hexanoate, METHYL CAPROATE (USP-RS), Methyl caproate (natural), Methyl Caproate, Methyl hexanoate, Hexanoic acid methyl ester, Methyl nhexanoate, Methyl hexanoate, 99%, hexanoic acid-methyl ester, SCHEMBL124681, METHYL CAPROATE [INCI], DTXCID8027616, FEMA 2708, Methyl hexanoate, >=99%, FG, NSC5023, AAA10670, LMFA07010433, Methyl hexanoate, analytical standard, STL453686, AKOS000121260, HY-W539787, Methyl hexanoate, natural, >=99%, FG, LS-13339, H0111, NS00007593, S0304, EN300-15456, A801486, Q3135043, 338DD8BE-299B-44EE-816C-16C9BDD20EC6, Hexanoic acid-methyl ester 1000 microg/mL in n-Hexane, Methyl hexanoate, certified reference material, TraceCERT(R), Methyl caproate, United States Pharmacopeia (USP) Reference Standard, 203-425-1
Ghose Rule False
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 CCCCCC=O)OC
Heavy Atom Count 9.0
Classyfire Class Fatty acyls
Description Present in wine grapes, melon, raspberry, blackberry, plum, quince, apple brandy, wines, Bourbon vanilla, coffee, black tea, potato, tomato, cheeses, rye bread, meats and other foodstuffs. Flavouring agent. Methyl hexanoate is found in many foods, some of which are milk and milk products, fruits, pineapple, and apple.
Classyfire Subclass Fatty acid esters
Isotope Atom Count 0.0
Molecular Complexity 79.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name methyl hexanoate
Prediction Hob 1.0
Class Fatty Acyls
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 2.5
Superclass Lipids and lipid-like molecules
Subclass Fatty acid esters
Gsk 4 400 Rule True
Molecular Formula C7H14O2
Prediction Swissadme 0.0
Inchi Key NUKZAGXMHTUAFE-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.8571428571428571
Logs -2.035
Rotatable Bond Count 5.0
State Liquid
Logd 2.13
Synonyms Caproate, methyl ester, Caproic acid methyl ester, Caproic acid, methyl ester, FEMA 2708, Hexanoate, methyl ester, Hexanoic acid, methyl ester, Hexanoic acid,methyl ester, Methyl caproate, Methyl caproic acid, Methyl capronate, Methyl capronic acid, Methyl ester of hexanoic acid, Methyl hexanoate, Methyl hexoate, Methyl hexoic acid, Methyl hexylate, Methyl hexylic acid, Methyl n-hexanoate, Methyl N-hexanoic acid, Methyl n-hexoate, N-caproic acid methyl ester, Methyl N-hexanoate, Methyl hexanoic acid, Hexanoic acid methyl ester, Methyl ester OF hexanoic acid, Methyl N-hexoate, N-Caproic acid methyl ester, methyl hexanoate
Substituent Name Fatty acid methyl ester, Methyl ester, Carboxylic acid ester, Monocarboxylic acid or derivatives, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic acyclic compound
Esol Class Very soluble
Functional Groups COC(C)=O
Compound Name Methyl hexanoate
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 130.099
Formal Charge 0.0
Monoisotopic Mass 130.099
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 130.18
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 -1.8921593999999997
Inchi InChI=1S/C7H14O2/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3
Smiles CCCCCC(=O)OC
Nring 0.0
Np Classifier Biosynthetic Pathway Fatty acids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Fatty acid methyl esters
Np Classifier Superclass Fatty esters

  • 1. Outgoing r'ship FOUND_IN to/from Akebia Quinata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Akebia Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Ananas Comosus (Plant) Rel Props:Source_db:fooddb_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Annona Cherimola (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3292
  • 8. Outgoing r'ship FOUND_IN to/from Annona Glabra (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699844
  • 9. Outgoing r'ship FOUND_IN to/from Annona Montana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699846
  • 10. Outgoing r'ship FOUND_IN to/from Annona Muricata (Plant) Rel Props:Source_db:fooddb_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Aquilaria Malaccensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2011.9700468
  • 12. Outgoing r'ship FOUND_IN to/from Arnebia Euchroma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Arnebia Guttata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Capparis Spinosa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1113205
  • 15. Outgoing r'ship FOUND_IN to/from Capsicum Frutescens (Plant) Rel Props:Source_db:fooddb_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Carica Papaya (Plant) Rel Props:Source_db:fooddb_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Carissa Carandas (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698764
  • 18. Outgoing r'ship FOUND_IN to/from Chrysophyllum Cainito (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1116
  • 19. Outgoing r'ship FOUND_IN to/from Cupressus Sempervirens (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1226964
  • 20. Outgoing r'ship FOUND_IN to/from Cydonia Oblonga (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700360
  • 21. Outgoing r'ship FOUND_IN to/from Cyphomandra Betacea (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100603
  • 22. Outgoing r'ship FOUND_IN to/from Durio Zibethinus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100205
  • 23. Outgoing r'ship FOUND_IN to/from Dysphania Ambrosioides (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698506
  • 24. Outgoing r'ship FOUND_IN to/from Fragaria Vesca (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3095
  • 25. Outgoing r'ship FOUND_IN to/from Galium Aparine (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698728
  • 26. Outgoing r'ship FOUND_IN to/from Garcinia Dulcis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1187
  • 27. Outgoing r'ship FOUND_IN to/from Helianthus Annuus (Plant) Rel Props:Source_db:fooddb_chem_all
  • 28. Outgoing r'ship FOUND_IN to/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 29. Outgoing r'ship FOUND_IN to/from Lansium Parasiticum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730090608
  • 30. Outgoing r'ship FOUND_IN to/from Lithospermum Erythrorhizon (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 31. Outgoing r'ship FOUND_IN to/from Malus Domestica (Plant) Rel Props:Source_db:fooddb_chem_all
  • 32. Outgoing r'ship FOUND_IN to/from Mandragora Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700991
  • 33. Outgoing r'ship FOUND_IN to/from Morinda Citrifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2008.10643673
  • 34. Outgoing r'ship FOUND_IN to/from Musa Acuminata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.997
  • 35. Outgoing r'ship FOUND_IN to/from Persea Americana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699135
  • 36. Outgoing r'ship FOUND_IN to/from Polygala Senega (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100408
  • 37. Outgoing r'ship FOUND_IN to/from Psidium Guajava (Plant) Rel Props:Source_db:fooddb_chem_all
  • 38. Outgoing r'ship FOUND_IN to/from Rhododendron Dauricum (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 Syzygium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 41. Outgoing r'ship FOUND_IN to/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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