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Ethyl Nonanoate

PubChem CID: 31251

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Compound Synonyms ETHYL NONANOATE, 123-29-5, Ethyl pelargonate, Nonanoic acid, ethyl ester, Wine ether, Ethyl nonylate, Nonanoic acid ethyl ester, Ethyl n-nonanoate, FEMA No. 2447, Ethyl nonanoate (natural), Pelargonic Acid Ethyl Ester, NSC 8901, EINECS 204-615-7, UNII-KSH683S98J, BRN 1759169, KSH683S98J, DTXSID1047651, CHEBI:87501, AI3-13187, NSC-8901, Nonanoic acid-ethyl ester, MFCD00009570, ETHYL NONANOATE [FCC], ETHYL NONANOATE [FHFI], ETHYL PELARGONATE [MI], DTXCID9027651, 4-02-00-01019 (Beilstein Handbook Reference), ethylnonanoate, Ethyl nonanoate, 97%, Nonylic Acid Ethyl Ester, SCHEMBL5533, WLN: 8VO2, CHEMBL3187336, ETHYL PELARGONATE [INCI], FEMA 2447, NSC8901, Ethyl nonanoate, analytical standard, Tox21_302588, LMFA07010878, Ethyl nonanoate, natural, 98%, FG, AKOS009158148, Ethyl nonanoate, >=98%, FCC, FG, DS-6367, NCGC00256839-01, CAS-123-29-5, HY-129623, CS-0107002, N0289, NS00012448, D70268, Q9796963, 204-615-7
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)OCC
Heavy Atom Count 13.0
Classyfire Class Fatty acyls
Description Ethyl nonanoate is a flavouring ingredient. It is found in pineapple, banana and apple.
Classyfire Subclass Fatty acid esters
Isotope Atom Count 0.0
Molecular Complexity 121.0
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 ethyl nonanoate
Prediction Hob 1.0
Class Fatty Acyls
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 4.0
Superclass Lipids and lipid-like molecules
Subclass Fatty acid esters
Gsk 4 400 Rule True
Molecular Formula C11H22O2
Prediction Swissadme 0.0
Inchi Key BYEVBITUADOIGY-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.9090909090909092
Logs -4.025
Rotatable Bond Count 9.0
State Liquid
Logd 3.588
Synonyms Ethyl n-nonanoate, Ethyl nonanoate, Ethyl nonylate, Ethyl pelargonate, FEMA 2447, Nonanoic acid ethyl ester, Nonanoic acid, ethyl ester, Wine ether, Pelargonic acid ethyl ester, Ethyl pelargonic acid, Nonanoate ethyl ester, Pelargonate ethyl ester, Ethyl nonanoic acid, Ethyl N-nonanoate, ethyl nonanoate
Esol Class Soluble
Functional Groups COC(C)=O
Compound Name Ethyl Nonanoate
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 186.162
Formal Charge 0.0
Monoisotopic Mass 186.162
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 186.29
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 -2.977728999999999
Inchi InChI=1S/C11H22O2/c1-3-5-6-7-8-9-10-11(12)13-4-2/h3-10H2,1-2H3
Smiles CCCCCCCCC(=O)OCC
Nring 0.0
Np Classifier Biosynthetic Pathway Fatty acids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Fatty acid esters
Np Classifier Superclass Fatty esters

  • 1. Outgoing r'ship FOUND_IN to/from Citrus Reticulata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1990.9697893
  • 2. Outgoing r'ship FOUND_IN to/from Hierochloe Odorata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730060108
  • 3. Outgoing r'ship FOUND_IN to/from Mandragora Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700991
  • 4. Outgoing r'ship FOUND_IN to/from Mangifera Indica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1812
  • 5. Outgoing r'ship FOUND_IN to/from Rosa Davurica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730050212
  • 6. Outgoing r'ship FOUND_IN to/from Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698933
  • 7. Outgoing r'ship FOUND_IN to/from Vitis Adnata (Plant) Rel Props:Reference:
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  • 16. Outgoing r'ship FOUND_IN to/from Vitis Labrusca (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Vitis Lanata (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Vitis Latifolia (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Vitis Pallida (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Vitis Pedata (Plant) Rel Props:Reference:
  • 21. Outgoing r'ship FOUND_IN to/from Vitis Planicaulis (Plant) Rel Props:Reference:
  • 22. Outgoing r'ship FOUND_IN to/from Vitis Quadrangularis (Plant) Rel Props:Reference:
  • 23. Outgoing r'ship FOUND_IN to/from Vitis Repens (Plant) Rel Props:Reference:
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  • 27. Outgoing r'ship FOUND_IN to/from Vitis Tomentosa (Plant) Rel Props:Reference:
  • 28. Outgoing r'ship FOUND_IN to/from Vitis Trifolia (Plant) Rel Props:Reference:
  • 29. Outgoing r'ship FOUND_IN to/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 30. Outgoing r'ship FOUND_IN to/from Vitis Vulpina (Plant) Rel Props:Reference:
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