1.0 2010-04-08 22:15:14 UTC 2019-11-26 03:19:22 UTC FDB020740 Ipomeatetrahydrofuran Isolated from Ipomoea batatas (sweet potato) infected with Ceratocystis fimbriata. Ipomeatetrahydrofuran is found in root vegetables and potato. 4-Methyl-1-[tetrahydro-5-(3-hydroxy-1-methylpropyl)-2-methyl-2-furanyl]-2-pentanone, 9CI C15H28O3 256.381 256.203844762 1-[5-(4-hydroxybutan-2-yl)-2-methyloxolan-2-yl]-4-methylpentan-2-one 1-[5-(4-hydroxybutan-2-yl)-2-methyloxolan-2-yl]-4-methylpentan-2-one 92448-62-9 CC(C)CC(=O)CC1(C)CCC(O1)C(C)CCO InChI=1S/C15H28O3/c1-11(2)9-13(17)10-15(4)7-5-14(18-15)12(3)6-8-16/h11-12,14,16H,5-10H2,1-4H3 NQUGBBCWSQRMST-UHFFFAOYSA-N belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Sesquiterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Aliphatic heteromonocyclic compounds Dialkyl ethers Hydrocarbon derivatives Ketones Organic oxides Oxacyclic compounds Primary alcohols Tetrahydrofurans Alcohol Aliphatic heteromonocyclic compound Carbonyl group Dialkyl ether Ether Hydrocarbon derivative Ketone Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Primary alcohol Sesquiterpenoid Tetrahydrofuran logp 2.52 ALOGPS logs -3.22 ALOGPS solubility 1.55e-01 g/l ALOGPS logp 2.66 ChemAxon pka_strongest_acidic 15.96 ChemAxon pka_strongest_basic -2.4 ChemAxon iupac 1-[5-(4-hydroxybutan-2-yl)-2-methyloxolan-2-yl]-4-methylpentan-2-one ChemAxon average_mass 256.381 ChemAxon mono_mass 256.203844762 ChemAxon smiles CC(C)CC(=O)CC1(C)CCC(O1)C(C)CCO ChemAxon formula C15H28O3 ChemAxon inchi InChI=1S/C15H28O3/c1-11(2)9-13(17)10-15(4)7-5-14(18-15)12(3)6-8-16/h11-12,14,16H,5-10H2,1-4H3 ChemAxon inchikey NQUGBBCWSQRMST-UHFFFAOYSA-N ChemAxon polar_surface_area 46.53 ChemAxon refractivity 72.92 ChemAxon polarizability 29.95 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 25253 Specdb::CMs 47023 Specdb::CMs 160112 Specdb::MsMs 321937 Specdb::MsMs 321938 Specdb::MsMs 321939 Specdb::MsMs 369697 Specdb::MsMs 369698 Specdb::MsMs 369699 Specdb::MsMs 2846501 Specdb::MsMs 2846502 Specdb::MsMs 2846503 Specdb::MsMs 2862490 Specdb::MsMs 2862491 Specdb::MsMs 2862492 HMDB40904 #<Reference:0x000055ce309534c8> Potato Type 1 specific Solanum tuberosum 4113 Root vegetables Unknown generic