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Methyl Octanoate

PubChem CID: 8091

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Compound Synonyms Methyl octanoate, 111-11-5, Methyl caprylate, Caprylic acid methyl ester, Methyl n-octanoate, OCTANOIC ACID, METHYL ESTER, Uniphat A20, Octanoic acid methyl ester, Methyl octylate, Methyl caprylate (natural), FEMA No. 2728, formyl octanoate, HSDB 5544, Methyl ester octanoic acid, NSC 3710, EINECS 203-835-0, UNII-7MO740X6QL, MFCD00009551, BRN 1752270, DTXSID2026864, CHEBI:87432, AI3-01979, NSC-3710, octanoic acid-methyl ester, C08 FAME, Caprylic acid, methyl ester, n-Caprylic acid methyl ester, Methyl ester of octanoic acid, 7MO740X6QL, DTXCID606864, METHYL OCTANOATE [FHFI], WE(1:0/8:0), EC 203-835-0, METHYL CAPRYLATE [USP-RS], 4-02-00-00986 (Beilstein Handbook Reference), OCTANOIC ACID, METHYL ESTER [HSDB], n-Octanoic Acid Methyl Ester, METHYL CAPRYLATE (USP-RS), CAS-111-11-5, methyloctanoate, Methyl Caprylate, Octanoic acid methyl ester, Methyl octanoate, Methyl noctanoate, methyl octanoic acid, Methyl caprylic acid, Caprylate methyl ester, Octanoate methyl ester, Methyl octanoate, 99%, PASTELL M 08, UNIPHAT A 20, Methyl octanoate (Standard), SCHEMBL27416, Methyl octanoate, 99%, FG, METHYL CAPRYLATE [INCI], CHEMBL3183908, MSK1806, NSC3710, HY-W087943R, UYB79891, Tox21_201470, Tox21_300557, BBL011470, LMFA07010446, Methyl octanoate, analytical standard, STL146582, AKOS005721017, 1ST1806, HY-W087943, Octanoic acid methyl ester (FAME MIX), NCGC00163978-01, NCGC00163978-02, NCGC00163978-03, NCGC00254484-01, NCGC00259021-01, AS-56805, DB-003612, CS-0128781, NS00007708, O0033, S0306, EN300-7110910, Q3348789, 1A56EE3E-501F-4327-A796-0B21C0CBD8BF, Methyl octanoate, certified reference material, TraceCERT(R), Methyl caprylate, United States Pharmacopeia (USP) Reference Standard, 203-835-0
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 CCCCCCCC=O)OC
Heavy Atom Count 11.0
Classyfire Class Fatty acyls
Description Methyl caprylate is a flavouring agent. Present in many fruits, e.g. apple, apricot, grape, blackberry, cherimoya etc. It is also found in tea, chinese cinnamon and pepper (spice).
Classyfire Subclass Fatty acid esters
Isotope Atom Count 0.0
Molecular Complexity 99.7
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id O75762
Iupac Name methyl octanoate
Prediction Hob 1.0
Class Fatty Acyls
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 3.6
Superclass Lipids and lipid-like molecules
Subclass Fatty acid esters
Gsk 4 400 Rule True
Molecular Formula C9H18O2
Prediction Swissadme 1.0
Inchi Key JGHZJRVDZXSNKQ-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.8888888888888888
Logs -3.094
Rotatable Bond Count 7.0
State Liquid
Logd 2.91
Synonyms Caprylic acid methyl ester, Fatty acids, C6-12, Me esters, FEMA 2728, Methyl caprylate, Methyl ester octanoic acid, Methyl ester of octanoic acid, Methyl n-octanoate, Methyl octanoate, Methyl octylate, N-caprylic acid methyl ester, Octanoic acid methyl ester, Octanoic acid, methyl ester, Uniphat A20, Caprylate methyl ester, Octanoate methyl ester, Methyl caprylic acid, Methyl ester OF octanoic acid, Methyl N-octanoate, N-Caprylic acid methyl ester, Uniphat a20, Methyl octanoic acid, methyl caprylate, methyl ester of caprylic acid, methyl octanoate, methyl octaonate, methyl-caprylate, methyloctanoate
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 Soluble
Functional Groups COC(C)=O
Compound Name Methyl Octanoate
Kingdom Organic compounds
Prediction Hob Swissadme 1.0
Exact Mass 158.131
Formal Charge 0.0
Monoisotopic Mass 158.131
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 158.24
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 -2.740494199999999
Inchi InChI=1S/C9H18O2/c1-3-4-5-6-7-8-9(10)11-2/h3-8H2,1-2H3
Smiles CCCCCCCC(=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 Achillea Millefolium (Plant) Rel Props:Reference:ISBN:9788172362089
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  • 11. Outgoing r'ship FOUND_IN to/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all
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  • 13. Outgoing r'ship FOUND_IN to/from Capsicum Frutescens (Plant) Rel Props:Source_db:fooddb_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Carica Papaya (Plant) Rel Props:Source_db:fooddb_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Carissa Carandas (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698764
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  • 17. Outgoing r'ship FOUND_IN to/from Chrysophyllum Cainito (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1116
  • 18. Outgoing r'ship FOUND_IN to/from Cinnamomum Aromaticum (Plant) Rel Props:Source_db:fooddb_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Citrus Limon (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1456363
  • 20. Outgoing r'ship FOUND_IN to/from Citrus Maxima (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2011.9700445
  • 21. Outgoing r'ship FOUND_IN to/from Citrus Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1456363
  • 22. Outgoing r'ship FOUND_IN to/from Codonopsis Pilosula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Cydonia Oblonga (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700360
  • 24. Outgoing r'ship FOUND_IN to/from Cyphomandra Betacea (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.10554261
  • 25. Outgoing r'ship FOUND_IN to/from Durio Zibethinus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100205
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  • 27. Outgoing r'ship FOUND_IN to/from Garcinia Dulcis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1187
  • 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 Magnolia Champaca (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9700493
  • 30. Outgoing r'ship FOUND_IN to/from Mangifera Indica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700111
  • 31. Outgoing r'ship FOUND_IN to/from Morinda Citrifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2008.10643673
  • 32. Outgoing r'ship FOUND_IN to/from Panax Quinquefolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 33. Outgoing r'ship FOUND_IN to/from Piper Nigrum (Plant) Rel Props:Source_db:fooddb_chem_all
  • 34. Outgoing r'ship FOUND_IN to/from Psidium Guajava (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1999.9701227
  • 35. Outgoing r'ship FOUND_IN to/from Rosa Damascena (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1487
  • 36. Outgoing r'ship FOUND_IN to/from Schinus Molle (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730050109
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  • 38. Outgoing r'ship FOUND_IN to/from Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698933
  • 39. Outgoing r'ship FOUND_IN to/from Syzygium Aromaticum (Plant) Rel Props:Source_db:fooddb_chem_all
  • 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 Zanthoxylum Armatum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3381
  • 42. Outgoing r'ship FOUND_IN to/from Zingiber Officinale (Plant) Rel Props:Source_db:fooddb_chem_all
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