1.0 2010-04-08 22:10:14 UTC 2019-11-26 03:07:04 UTC FDB012556 Ipomeanine Produced by Ceratostomella fimbriata; toxic substance in mouldy sweet potatoes. Ipomeanine is found in root vegetables. 1-(3-Furanyl)-1,4-pentanedione 1-(3-Furyl)-1,4-pentanedione 1-furan-3-yl-pentane-1,4-dione 1,4-Pentanedione, 1-(3-furanyl)- 1,4-Pentanedione, 1-(3-furanyl)- (9CI) 1,4-Pentanedione, 1-(3-furyl)- Beta-(gamma-oxovaleroyl)furan Ipomeanin Ipomeanine C9H10O3 166.1739 166.062994186 1-(furan-3-yl)pentane-1,4-dione 1-(furan-3-yl)pentane-1,4-dione 496-06-0 CC(=O)CCC(=O)C1=COC=C1 InChI=1S/C9H10O3/c1-7(10)2-3-9(11)8-4-5-12-6-8/h4-6H,2-3H2,1H3 VUENWDJSJYJARL-UHFFFAOYSA-N belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. Aryl alkyl ketones Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Aromatic heteromonocyclic compounds Furans Heteroaromatic compounds Hydrocarbon derivatives Organic oxides Oxacyclic compounds Aromatic heteromonocyclic compound Aryl alkyl ketone Furan Heteroaromatic compound Hydrocarbon derivative Organic oxide Organoheterocyclic compound Oxacycle logp 0.91 ALOGPS logs -1.33 ALOGPS solubility 7.70e+00 g/l ALOGPS melting_point Mp 42-43° logp 0.83 ChemAxon pka_strongest_acidic 13.2 ChemAxon pka_strongest_basic -4.1 ChemAxon iupac 1-(furan-3-yl)pentane-1,4-dione ChemAxon average_mass 166.1739 ChemAxon mono_mass 166.062994186 ChemAxon smiles CC(=O)CCC(=O)C1=COC=C1 ChemAxon formula C9H10O3 ChemAxon inchi InChI=1S/C9H10O3/c1-7(10)2-3-9(11)8-4-5-12-6-8/h4-6H,2-3H2,1H3 ChemAxon inchikey VUENWDJSJYJARL-UHFFFAOYSA-N ChemAxon polar_surface_area 47.28 ChemAxon refractivity 43.42 ChemAxon polarizability 16.89 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 6514 Specdb::MsIr 6515 Specdb::CMs 25485 Specdb::CMs 168886 Specdb::MsMs 54036 Specdb::MsMs 54037 Specdb::MsMs 54038 Specdb::MsMs 124920 Specdb::MsMs 124921 Specdb::MsMs 124922 Specdb::MsMs 2282158 Specdb::MsMs 2282159 Specdb::MsMs 2282160 Specdb::MsMs 3086233 Specdb::MsMs 3086234 Specdb::MsMs 3086235 Specdb::NmrOneD 125218 Specdb::NmrOneD 125219 Specdb::NmrOneD 125220 Specdb::NmrOneD 125221 Specdb::NmrOneD 125222 Specdb::NmrOneD 125223 Specdb::NmrOneD 125224 Specdb::NmrOneD 125225 Specdb::NmrOneD 125226 Specdb::NmrOneD 125227 Specdb::NmrOneD 125228 Specdb::NmrOneD 125229 Specdb::NmrOneD 125230 Specdb::NmrOneD 125231 Specdb::NmrOneD 125232 Specdb::NmrOneD 125233 Specdb::NmrOneD 125234 Specdb::NmrOneD 125235 Specdb::NmrOneD 125236 Specdb::NmrOneD 125237 HMDB34243 #<Reference:0x000055ce32f8c2c0> Root vegetables Unknown generic