1.0 2010-04-08 22:12:15 UTC 2015-07-20 23:25:44 UTC FDB016124 Piperonyl isobutyrate Flavouring ingredient, not reported in nature 1,3-Benzodioxol-5-ylmethyl 2-methylpropanoate 1,3-Benzodioxol-5-ylmethyl isobutyrate 3,4-Methylenedioxybenzyl 2-methylpropanoate FEMA 2913 Heliotropyl 2-methylpropanoate Isobutyric acid 3,4-methylenedioxybenzyl ester Piperonyl 2-methylpropanoate Piperonyl isobutyrate Propanoic acid, 2-methyl-, 1,3-benzodioxol-5-ylmethyl ester C12H14O4 222.2372 222.089208936 2H-1,3-benzodioxol-5-ylmethyl 2-methylpropanoate 2H-1,3-benzodioxol-5-ylmethyl 2-methylpropanoate 5461-08-5 CC(C)C(=O)OCC1=CC2=C(OCO2)C=C1 InChI=1S/C12H14O4/c1-8(2)12(13)14-6-9-3-4-10-11(5-9)16-7-15-10/h3-5,8H,6-7H2,1-2H3 RQULTIASPCVEFO-UHFFFAOYSA-N belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. Benzodioxoles Organic compounds Organoheterocyclic compounds Benzodioxoles Aromatic heteropolycyclic compounds Acetals Benzenoids Carbonyl compounds Carboxylic acid esters Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Acetal Aromatic heteropolycyclic compound Benzenoid Benzodioxole Carbonyl group Carboxylic acid derivative Carboxylic acid ester Hydrocarbon derivative Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Oxacycle logp 2.47 ALOGPS logs -2.57 ALOGPS solubility 5.92e-01 g/l ALOGPS logp 2.51 ChemAxon pka_strongest_basic -4.7 ChemAxon iupac 2H-1,3-benzodioxol-5-ylmethyl 2-methylpropanoate ChemAxon average_mass 222.2372 ChemAxon mono_mass 222.089208936 ChemAxon smiles CC(C)C(=O)OCC1=CC2=C(OCO2)C=C1 ChemAxon formula C12H14O4 ChemAxon inchi InChI=1S/C12H14O4/c1-8(2)12(13)14-6-9-3-4-10-11(5-9)16-7-15-10/h3-5,8H,6-7H2,1-2H3 ChemAxon inchikey RQULTIASPCVEFO-UHFFFAOYSA-N ChemAxon polar_surface_area 44.76 ChemAxon refractivity 56.99 ChemAxon polarizability 23.45 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 3 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 18649 Specdb::CMs 145833 Specdb::MsMs 104070 Specdb::MsMs 104071 Specdb::MsMs 104072 Specdb::MsMs 170256 Specdb::MsMs 170257 Specdb::MsMs 170258 Specdb::MsMs 2739427 Specdb::MsMs 2739428 Specdb::MsMs 2739429 Specdb::MsMs 2970375 Specdb::MsMs 2970376 Specdb::MsMs 2970377 HMDB37130 #<Reference:0x000055ce3244bf78> berry fruity heliotrope jam plum powdery tropical