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Nonanoic Acid

PubChem CID: 8158

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Compound Synonyms NONANOIC ACID, Pelargonic acid, 112-05-0, n-Nonanoic acid, Nonoic acid, Nonylic acid, Pelargic acid, 1-Octanecarboxylic acid, n-Nonylic acid, n-Nonoic acid, Pelargon, Nonanoate, Cirrasol 185A, Hexacid C-9, Emfac 1202, 1-Octanecarboxyic acid, 1-nonanoic acid, MFCD00004433, NSC 62787, FEMA No. 2784, Nonansaeure, Pelargonsaeure, pergonic acid, n-Pelargonate, CHEBI:29019, HSDB 5554, n-Nonylate, n-Nonoate, EINECS 203-931-2, nonoate, EPA Pesticide Chemical Code 217500, Nonanoic Acid Anion, UNII-97SEH7577T, BRN 1752351, GRANTRICO, THINEX, DTXSID3021641, AI3-04164, Emery's L-114, Emery 1202, Emery 1203, octane-1-carboxylic acid, NSC-62787, NONANOIC ACID [FCC], Emery 1202 (Salt/Mix), NONANOIC ACID [FHFI], NONANOIC ACID [HSDB], PELARGONIC ACID [MI], CH3-[CH2]7-COOH, DTXCID901641, EC 203-931-2, 97SEH7577T, pergonate, 4-02-00-01018 (Beilstein Handbook Reference), NSC62787, n-nonanoate, FA 9:0, NSC-65450, NSC-65455, 1-nonanoate, C9:0, 1-octanecarboxylate, Pelargon [Russian], CAS-112-05-0, nNonanoic acid, nNonylic acid, nNonoic acid, n-pelargonic acid, Hexacid C9, KNA, EINECS 273-086-2, Acid C9, PELARGONICACID, 1Octanecarboxylic acid, Nonanoic acid, 96%, 3sz1, 1-Octane carboxlic acid, Nonanoic acid, ?99%, Nonanoic acid (Standard), Nonanoic acid, >=97%, bmse000499, EC 273-086-2, WLN: QV8, NCIOpen2_000142, NCIOpen2_000179, NCIOpen2_001763, NCIOpen2_002882, NCIOpen2_003483, SCHEMBL21966, MLS001066339, PELARGONIC ACID [INCI], CHEMBL108436, Nonanoic acid, >=96%, FG, QSPL 030, HY-N7057R, DTXCID20127107, HMS2269L08, Nonanoic acid, analytical standard, HY-N7057, Nonanoic acid, natural, 98%, FG, NONANOIC ACID MFC9 H18 O2, Tox21_202426, Tox21_300022, BBL027459, BDBM50556776, LMFA01010009, s4949, STL372710, AKOS000118981, NONANOIC ACID MFC9 H18 O2, CCG-231471, FA(9:0), FN34493, USEPA/OPP Pesticide Code: 217500, NCGC00164328-01, NCGC00164328-02, NCGC00164328-03, NCGC00253958-01, NCGC00259975-01, Pelargonic acid, 1-Octanecarboxylic acid, BP-27910, DA-76248, SMR000112203, VS-08541, CS-0076036, N0288, NS00009752, P0952, EN300-19260, C01601, Q369777, F0001-2447, Z104473336, F57B4D17-8824-403B-AE1B-FA425608BB39
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 37.3
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Np Classifier Class Branched fatty acids, Unsaturated fatty acids
Deep Smiles CCCCCCCCC=O)O
Heavy Atom Count 11.0
Classyfire Class Fatty acyls
Description Flavouring ingredient Nonanoic acid, also called pelargonic acid, is an organic compound composed of a nine-carbon chain terminating in a carboxylic acid with structural formula CH3(CH2)7COOH. Nonanoic acid forms esters—nonanoates. It is a clear, oily liquid with an unpleasant, rancid odor. Nonanoic acid is a fatty acid which occurs naturally as esters in the oil of pelargonium. Synthetic esters, such as methyl nonanoate, are used as flavorings. Nonanoic acid is found in many foods, some of which are soy bean, chinese cinnamon, rice, and rocket salad (sspecies).
Classyfire Subclass Fatty acids and conjugates
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 Q08AH1, Q6P461, Q08AH3, Q68CK6, Q53FZ2, Q6NUN0, P0C7M7, n.a., P10828, O75496, Q13526, Q13148, Q9NQS5, P10275
Iupac Name nonanoic acid
Prediction Hob 1.0
Class Fatty Acyls
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 3.5
Superclass Lipids and lipid-like molecules
Subclass Fatty acids and conjugates
Gsk 4 400 Rule True
Molecular Formula C9H18O2
Prediction Swissadme 1.0
Inchi Key FBUKVWPVBMHYJY-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.8888888888888888
Logs -2.709
Rotatable Bond Count 7.0
State Liquid
Logd 1.994
Synonyms 1-Nonanoate, 1-Nonanoic acid, 1-Octanecarboxylate, 1-Octanecarboxylic acid, CH3-[CH2]7-COOH, Cirrasol 185a, Emery 1202, Emery'S L-114, Emfac 1202, FEMA 2784, Hexacid C-9, N-Nonanoate, N-Nonanoic acid, N-Nonoate, N-Nonoic acid, N-Nonylate, N-Nonylic acid, N-Pelargonate, N-Pelargonic acid, Nonanoate, Nonansaeure, Nonoate, Nonoic acid, Nonylate, Nonylic acid, Octane-1-carboxylic acid, Pelargate, Pelargic acid, Pelargon, Pelargonate, Pelargonic acid, Pelargonsaeure, Pergonate, Pergonic acid, Nonanoic acid, Pelargonic acid, calcium salt, Potassium nonanoate, Pelargonic acid, cadmium salt, Pelargonic acid, sodium salt, Pelargonic acid, zinc salt, Pelargonic acid, aluminum salt, Pelargonic acid, potassium salt, FA(9:0), n-nonanoic acid, nonanoic acid, nonanoic acid, nonylic acid, pelargonic acid, pelargonic acid (c9), pelargonic acid (nonanoic acid), pelargonic acid�
Substituent Name Medium-chain fatty acid, Straight chain fatty acid, Monocarboxylic acid or derivatives, Carboxylic acid, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic acyclic compound
Esol Class Soluble
Functional Groups CC(=O)O
Compound Name Nonanoic Acid
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 -2.5136941999999998
Inchi InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)
Smiles CCCCCCCCC(=O)O
Nring 0.0
Np Classifier Biosynthetic Pathway Fatty acids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Medium-chain fatty acids
Np Classifier Superclass Fatty Acids and Conjugates

  • 1. Outgoing r'ship FOUND_IN to/from Abelmoschus Moschatus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730070203
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  • 7. Outgoing r'ship FOUND_IN to/from Acorus Tatarinowii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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  • 14. Outgoing r'ship FOUND_IN to/from Akebia Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Allium Sativum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730070303
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  • 41. Outgoing r'ship FOUND_IN to/from Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 42. Outgoing r'ship FOUND_IN to/from Chrysanthemum Morifolium (Plant) Rel Props:Source_db:npass_chem_all
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  • 53. Outgoing r'ship FOUND_IN to/from Cucumis Melo (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698495
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  • 55. Outgoing r'ship FOUND_IN to/from Entada Rheedii (Plant) Rel Props:Reference:ISBN:9770972795006
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  • 57. Outgoing r'ship FOUND_IN to/from Eruca Sativa (Plant) Rel Props:Source_db:fooddb_chem_all
  • 58. Outgoing r'ship FOUND_IN to/from Eruca Vesicaria (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1883
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  • 60. Outgoing r'ship FOUND_IN to/from Ficus Carica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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  • 90. Outgoing r'ship FOUND_IN to/from Mentha Aquatica (Plant) Rel Props:Source_db:fooddb_chem_all;npass_chem_all
  • 91. Outgoing r'ship FOUND_IN to/from Mesua Ferrea (Plant) Rel Props:Reference:ISBN:9770972795006
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  • 97. Outgoing r'ship FOUND_IN to/from Oryza Sativa (Plant) Rel Props:Source_db:fooddb_chem_all
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  • 99. Outgoing r'ship FOUND_IN to/from Ostericum Grosseserratum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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  • 112. Outgoing r'ship FOUND_IN to/from Rhus Coriaria (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698267
  • 113. Outgoing r'ship FOUND_IN to/from Ribes Nigrum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700074
  • 114. Outgoing r'ship FOUND_IN to/from Ribes Rubrum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1547226
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  • 116. Outgoing r'ship FOUND_IN to/from Sophora Flavescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 117. Outgoing r'ship FOUND_IN to/from Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698933
  • 118. Outgoing r'ship FOUND_IN to/from Syzygium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 119. Outgoing r'ship FOUND_IN to/from Tamarindus Indica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700886
  • 120. Outgoing r'ship FOUND_IN to/from Taxus Wallichiana (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644112
  • 121. Outgoing r'ship FOUND_IN to/from Theobroma Cacao (Plant) Rel Props:Source_db:fooddb_chem_all
  • 122. Outgoing r'ship FOUND_IN to/from Tilia Cordata (Plant) Rel Props:Source_db:npass_chem_all
  • 123. Outgoing r'ship FOUND_IN to/from Trichosanthes Kirilowii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 124. Outgoing r'ship FOUND_IN to/from Trichosanthes Rosthornii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 125. Outgoing r'ship FOUND_IN to/from Vincetoxicum Pycnostelma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 126. Outgoing r'ship FOUND_IN to/from Viscum Album (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9701029
  • 127. Outgoing r'ship FOUND_IN to/from Vitis Vinifera (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700415
  • 128. Outgoing r'ship FOUND_IN to/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 129. 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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