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Methyl nonanoate

PubChem CID: 15606

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Compound Synonyms METHYL NONANOATE, 1731-84-6, Methyl pelargonate, Methyl nonylate, Pelargonic acid methyl ester, Methyl n-nonanoate, Nonanoic acid, methyl ester, Nonanoic acid methyl ester, FEMA No. 2724, Methyl ester nonanoic acid, EINECS 217-052-7, 7XKD6QOH68, MFCD00009569, BRN 1754521, METHYL NONANOATE (ESTER), CHEBI:44499, AI3-28570, C09 FAME, Methyl ester of nonanoic acid, METHYL NONANOATE [FHFI], DTXSID8061921, nonanoic acid-methyl ester, UNII-7XKD6QOH68, methylnonanoate, FEMA 2724, Methyl nonanoate, 98%, Nonanoic acid,methylester, Methyl nonanoate, >=97%, SCHEMBL309872, CHEMBL1234788, DTXCID6035522, METHYL PELARGONATE [INCI], LMFA07010963, Methyl nonanoate, analytical standard, AKOS009156979, CS-W016024, DB01631, HY-W015308, Nonanoic acid methyl ester (FAME MIX), AS-59252, SY051809, DB-043926, N0290, NS00012958, S0307, D91668, Q3343334, 9FC84B34-DA35-40AA-9DF2-ACE87C6E3070, 217-052-7
Ghose Rule True
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 CCCCCCCCC=O)OC
Heavy Atom Count 12.0
Classyfire Class Fatty acyls
Description Flavouring ingredient. Isolated from cloves, hops, hyssop oil, vanilla and some wines. Methyl nonanoate is found in many foods, some of which are cereals and cereal products, fruits, herbs and spices, and alcoholic beverages.
Classyfire Subclass Fatty acid esters
Isotope Atom Count 0.0
Molecular Complexity 110.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id O75762
Iupac Name methyl nonanoate
Prediction Hob 1.0
Class Fatty Acyls
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 4.1
Superclass Lipids and lipid-like molecules
Subclass Fatty acid esters
Gsk 4 400 Rule True
Molecular Formula C10H20O2
Prediction Swissadme 1.0
Inchi Key IJXHLVMUNBOGRR-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.9
Rotatable Bond Count 8.0
State Liquid
Synonyms FEMA 2724, Methyl ester nonanoate, Methyl ester nonanoic acid, Methyl n-nonanoate, Methyl N-nonanoic acid, Methyl nonanoate, Methyl nonylate, Methyl nonylic acid, Methyl pelargonate, Methyl pelargonic acid, Nonanoic acid methyl ester, Pelargonate methyl ester, Pelargonic acid methyl ester, 1-Nonanecarboxylic acid, Methyl N-nonanoate, 1-Nonanecarboxylate, Methyl nonanoic acid, Methyl nonanoic acid (ester), methyl nonanoate
Esol Class Soluble
Functional Groups COC(C)=O
Compound Name Methyl nonanoate
Kingdom Organic compounds
Prediction Hob Swissadme 1.0
Exact Mass 172.146
Formal Charge 0.0
Monoisotopic Mass 172.146
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 172.26
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 -3.1016616
Inchi InChI=1S/C10H20O2/c1-3-4-5-6-7-8-9-10(11)12-2/h3-9H2,1-2H3
Smiles CCCCCCCCC(=O)OC
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 Aglaia Cordata (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Akebia Quinata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Akebia Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Aleurites Cordata (Plant) Rel Props:Reference:
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  • 6. Outgoing r'ship FOUND_IN to/from Aralia Cordata (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Bischofia Trifoliata (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Buddleja Cordata (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Cadaba Trifoliata (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Carpinus Cordata (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Circaea Cordata (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Citrullus Lanatus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9698616
  • 13. Outgoing r'ship FOUND_IN to/from Citrus Maxima (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2011.9700445
  • 14. Outgoing r'ship FOUND_IN to/from Citrus Trifoliata (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Cynomorium Songaricum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Derris Trifoliata (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Drymaria Cordata (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Equisetum Palustre (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700020
  • 19. Outgoing r'ship FOUND_IN to/from Eucalyptus Cordata (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Ficus Cordata (Plant) Rel Props:Reference:
  • 21. Outgoing r'ship FOUND_IN to/from Galium Aparine (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698728
  • 22. Outgoing r'ship FOUND_IN to/from Houttuynia Cordata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Humulus Japonicus (Plant) Rel Props:Reference:
  • 24. Outgoing r'ship FOUND_IN to/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Humulus Scandens (Plant) Rel Props:Reference:
  • 26. Outgoing r'ship FOUND_IN to/from Macleaya Cordata (Plant) Rel Props:Reference:
  • 27. Outgoing r'ship FOUND_IN to/from Menyanthes Trifoliata (Plant) Rel Props:Reference:
  • 28. Outgoing r'ship FOUND_IN to/from Mikania Cordata (Plant) Rel Props:Reference:
  • 29. Outgoing r'ship FOUND_IN to/from Moringa Oleifera (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.813189
  • 30. Outgoing r'ship FOUND_IN to/from Orymaria Cordata (Plant) Rel Props:Reference:
  • 31. Outgoing r'ship FOUND_IN to/from Pachira Aquatica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2019.1571950
  • 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 Ptelea Trifoliata (Plant) Rel Props:Reference:
  • 34. Outgoing r'ship FOUND_IN to/from Rosa Damascena (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1487
  • 35. Outgoing r'ship FOUND_IN to/from Salacia Cordata (Plant) Rel Props:Reference:
  • 36. Outgoing r'ship FOUND_IN to/from Sida Cordata (Plant) Rel Props:Reference:
  • 37. Outgoing r'ship FOUND_IN to/from Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698933
  • 38. Outgoing r'ship FOUND_IN to/from Swertia Cordata (Plant) Rel Props:Reference:
  • 39. Outgoing r'ship FOUND_IN to/from Telosma Cordata (Plant) Rel Props:Reference:
  • 40. Outgoing r'ship FOUND_IN to/from Tilia Cordata (Plant) Rel Props:Reference:
  • 41. Outgoing r'ship FOUND_IN to/from Trichosanthes Cordata (Plant) Rel Props:Reference:
  • 42. Outgoing r'ship FOUND_IN to/from Uncaria Cordata (Plant) Rel Props:Reference:
  • 43. Outgoing r'ship FOUND_IN to/from Vitex Quinata (Plant) Rel Props:Reference:
  • 44. Outgoing r'ship FOUND_IN to/from Walsura Trifoliata (Plant) Rel Props:Reference:
  • 45. Outgoing r'ship FOUND_IN to/from Zanthoxylum Armatum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3381
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