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2-Undecanone

PubChem CID: 8163

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Compound Synonyms 2-Undecanone, Undecan-2-one, Methyl nonyl ketone, 112-12-9, UNDECANONE, 2-Hendecanone, Ketone, methyl nonyl, Nonyl methyl ketone, Rue ketone, 2-Oxoundecane, METHYL N-NONYL KETONE, Methylnonylketone, MGK Dog and Cat Repellent, Caswell No. 573O, 2-Undecanone (natural), FEMA No. 3093, Undecanone-(2), Luparone, Enodyl, HSDB 7431, Mgk dog & cat repellent, UNII-YV5DSO8CY9, NSC 4028, EINECS 203-937-5, MFCD00009583, EPA Pesticide Chemical Code 044102, Methyl-n-nonylketone, BRN 1749573, DTXSID2021943, MGK dog AMP MNK, CHEBI:17700, AI3-03081, NSC-4028, UNDECANONE, 2-, YV5DSO8CY9, MOSTIQUE EGX 101, 2-UNDECANONE [FCC], 2-UNDECANONE [FHFI], 2-UNDECANONE [HSDB], DTXCID301943, 53452-70-3, FEMA 3093, METHYL NONYL KETONE [MI], NSC4028, BioUD, 2Hendecanone, 2Oxoundecane, Undecan2one, methyl n-nonylketone, methyl-n-nonyl ketone, 2Undecanone (natural), 2-Undecanone, 99%, 2-Methylundecanone,(S), METHYL NNONYL KETONE, SCHEMBL117635, SCHEMBL249443, WLN: 9V1, CHEMBL1236582, 2-Undecanone, analytical standard, 2-Undecanone, natural, FCC, FG, Tox21_301385, BBL011441, LMFA12000002, s3762, STL146552, 2-Undecanone, >=98%, FCC, FG, AKOS005720838, CCG-266363, CS-W017685, DB08688, FU05549, HY-W016969, USEPA/OPP Pesticide Code: 044102, NCGC00164003-01, NCGC00255160-01, CAS-112-12-9, DA-55405, VS-02950, DB-309480, NS00008362, U0006, C01875, EN300-170519, F17694, Q2024187, Z406376986, 203-937-5
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 17.1
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Np Classifier Class Oxygenated hydrocarbons
Deep Smiles CCCCCCCCCC=O)C
Heavy Atom Count 12.0
Classyfire Class Organooxygen compounds
Description Found in palm kernel oil and soya bean oil. Important constituent of rue oil (Ruta graveolens) and found in many other essential oils. Also found in black currant buds, raspberry, black berry peach and other fruits. It is used in flavourings 2-Undecanone is a ketone, also known as methyl nonyl ketone (MNK). It is soluble in ethanol, benzene, chloroform, and acetone, but its large carbon chain renders it insoluble in water. Like most methyl ketones, 2-undecanone undergoes a haloform reaction when in the presence of a base. For example, the reaction between 2-undecanone and sodium hypochlorite yields sodium decanoate, chloroform, and sodium hydroxide., 2-Undecanone, also known as methyl nonyl ketone and IBI-246, is an oily organic liquid manufactured synthetically, but which can also be extracted from oil of rue. It is found naturally in bananas, cloves, ginger, guava, strawberries, and wild-grown tomatoes. 2-Undecanone is used in the perfumery and flavoring industries, but because of its strong odor it is primarily used as an insect repellent or animal repellent. Typically, 1?2% concentrations of 2-undecanone are found in dog and cat repellents in the form of a liquid, aerosol spray, or gel.
Classyfire Subclass Carbonyl compounds
Isotope Atom Count 0.0
Molecular Complexity 108.0
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 undecan-2-one
Prediction Hob 1.0
Class Carbonyl compounds
Veber Rule True
Classyfire Superclass Organic oxygen compounds
Xlogp 4.1
Superclass Organooxygen compounds
Subclass Ketones
Gsk 4 400 Rule True
Molecular Formula C11H22O
Prediction Swissadme 0.0
Inchi Key KYWIYKKSMDLRDC-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.9090909090909092
Logs -3.612
Rotatable Bond Count 8.0
State Liquid
Logd 3.616
Synonyms 2-Hendecanone, 2-Oxoundecane, Enodyl, FEMA 3093, Ketone, methyl nonyl, Luparone, Methyl n-nonyl ketone, Methyl nonyl ketone, Methyl-n-nonylketone, Methylnonylketone, MGK dog &amp, MGK dog AMP mnk, MNK, Nonyl methyl ketone, Rue ketone, Undecan-2-one, Undecanone, Undecanone-(2), BioUD, Methyl N-nonyl ketone, Methyl-N-nonylketone, MGK Dog AMP MNK, 2-Undecanone, 2-undecanon, 2-undecanone, 2-undecanone c, me-nonyl ketone, methyl nonyl ketone, methyl-n-nonyl-ketone, methylnonyl ketone, methylnonylketone, undecan-2-one, undecanone, undecanone-2
Substituent Name Ketone, Hydrocarbon derivative, Aliphatic acyclic compound
Esol Class Soluble
Functional Groups CC(C)=O
Compound Name 2-Undecanone
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 170.167
Formal Charge 0.0
Monoisotopic Mass 170.167
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 170.29
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 -2.9445351999999994
Inchi InChI=1S/C11H22O/c1-3-4-5-6-7-8-9-10-11(2)12/h3-10H2,1-2H3
Smiles CCCCCCCCCC(=O)C
Nring 0.0
Np Classifier Biosynthetic Pathway Fatty acids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Ketones
Np Classifier Superclass Fatty acyls

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  • 25. Outgoing r'ship FOUND_IN to/from Crocus Sativus (Plant) Rel Props:Source_db:fooddb_chem_all
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