1.0 2010-04-08 22:13:21 UTC 2019-11-26 03:15:20 UTC FDB017852 Auxin b Claimed isoln. from peanut and corn oils. Auxin b is found in cereals and cereal products and nuts. Auxin b C18H30O4 310.4284 310.214409448 5-[3,5-bis(butan-2-yl)cyclopent-1-en-1-yl]-5-hydroxy-3-oxopentanoic acid 5-[3,5-bis(sec-butyl)cyclopent-1-en-1-yl]-5-hydroxy-3-oxopentanoic acid CCC(C)C1CC(C(C)CC)C(=C1)C(O)CC(=O)CC(O)=O InChI=1S/C18H30O4/c1-5-11(3)13-7-15(12(4)6-2)16(8-13)17(20)9-14(19)10-18(21)22/h8,11-13,15,17,20H,5-7,9-10H2,1-4H3,(H,21,22) MQETZQLZTJUQHR-UHFFFAOYSA-N belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain. Monocyclic monoterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Monoterpenoids Aliphatic homomonocyclic compounds 1,3-dicarbonyl compounds Beta-hydroxy ketones Beta-keto acids and derivatives Carboxylic acids Hydrocarbon derivatives Medium-chain keto acids and derivatives Monocarboxylic acids and derivatives Organic oxides Secondary alcohols 1,3-dicarbonyl compound Alcohol Aliphatic homomonocyclic compound Beta-hydroxy ketone Beta-keto acid Carbonyl group Carboxylic acid Carboxylic acid derivative Hydrocarbon derivative Keto acid Ketone Medium-chain keto acid Monocarboxylic acid or derivatives Monocyclic monoterpenoid Organic oxide Organic oxygen compound Organooxygen compound Secondary alcohol logp 3.67 ALOGPS logs -3.60 ALOGPS solubility 7.86e-02 g/l ALOGPS melting_point Mp 183° logp 3.75 ChemAxon pka_strongest_acidic 4.18 ChemAxon pka_strongest_basic -3 ChemAxon iupac 5-[3,5-bis(butan-2-yl)cyclopent-1-en-1-yl]-5-hydroxy-3-oxopentanoic acid ChemAxon average_mass 310.4284 ChemAxon mono_mass 310.214409448 ChemAxon smiles CCC(C)C1CC(C(C)CC)C(=C1)C(O)CC(=O)CC(O)=O ChemAxon formula C18H30O4 ChemAxon inchi InChI=1S/C18H30O4/c1-5-11(3)13-7-15(12(4)6-2)16(8-13)17(20)9-14(19)10-18(21)22/h8,11-13,15,17,20H,5-7,9-10H2,1-4H3,(H,21,22) ChemAxon inchikey MQETZQLZTJUQHR-UHFFFAOYSA-N ChemAxon polar_surface_area 74.6 ChemAxon refractivity 87.13 ChemAxon polarizability 35.07 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 9717 Specdb::CMs 45852 Specdb::CMs 137485 Specdb::CMs 145219 Specdb::MsMs 66582 Specdb::MsMs 66583 Specdb::MsMs 66584 Specdb::MsMs 124188 Specdb::MsMs 124189 Specdb::MsMs 124190 Specdb::MsMs 2741122 Specdb::MsMs 2741123 Specdb::MsMs 2741124 Specdb::MsMs 2938371 Specdb::MsMs 2938372 Specdb::MsMs 2938373 HMDB38484 #<Reference:0x00007f0880c62480> Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic Nuts Unknown generic