1.0 2010-04-08 22:12:21 UTC 2015-07-20 23:28:15 UTC FDB016292 Maltol propionate Flavouring agent 2-Methyl-3-(1-oxopropoxy)-4H-pyran-4-one 4H-Pyran-4-one, 2-methyl-3-(1-oxopropoxy)- FEMA 3941 Maltol propionate C9H10O4 182.1733 182.057908808 2-methyl-4-oxo-4H-pyran-3-yl propanoate 2-methyl-4-oxopyran-3-yl propanoate 68555-63-5 CCC(=O)OC1=C(C)OC=CC1=O InChI=1S/C9H10O4/c1-3-8(11)13-9-6(2)12-5-4-7(9)10/h4-5H,3H2,1-2H3 NBKYPRRBTKRGLE-UHFFFAOYSA-N belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone. Pyranones and derivatives Organic compounds Organoheterocyclic compounds Pyrans Pyranones and derivatives Aromatic heteromonocyclic compounds Carboxylic acid esters Cyclic ketones Heteroaromatic compounds Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Aromatic heteromonocyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic ketone Heteroaromatic compound Hydrocarbon derivative Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Oxacycle Pyranone logp 0.96 ALOGPS logs -1.65 ALOGPS solubility 4.07e+00 g/l ALOGPS logp 1.16 ChemAxon pka_strongest_basic -5.3 ChemAxon iupac 2-methyl-4-oxo-4H-pyran-3-yl propanoate ChemAxon average_mass 182.1733 ChemAxon mono_mass 182.057908808 ChemAxon smiles CCC(=O)OC1=C(C)OC=CC1=O ChemAxon formula C9H10O4 ChemAxon inchi InChI=1S/C9H10O4/c1-3-8(11)13-9-6(2)12-5-4-7(9)10/h4-5H,3H2,1-2H3 ChemAxon inchikey NBKYPRRBTKRGLE-UHFFFAOYSA-N ChemAxon polar_surface_area 52.6 ChemAxon refractivity 47.5 ChemAxon polarizability 17.69 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 3 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 7485 Specdb::CMs 11597 Specdb::CMs 162367 Specdb::NmrOneD 139870 Specdb::NmrOneD 139871 Specdb::NmrOneD 139872 Specdb::NmrOneD 139873 Specdb::NmrOneD 139874 Specdb::NmrOneD 139875 Specdb::NmrOneD 139876 Specdb::NmrOneD 139877 Specdb::NmrOneD 139878 Specdb::NmrOneD 139879 Specdb::NmrOneD 139880 Specdb::NmrOneD 139881 Specdb::NmrOneD 139882 Specdb::NmrOneD 139883 Specdb::NmrOneD 139884 Specdb::NmrOneD 139885 Specdb::NmrOneD 139886 Specdb::NmrOneD 139887 Specdb::NmrOneD 139888 Specdb::NmrOneD 139889 Specdb::MsMs 66447 Specdb::MsMs 66448 Specdb::MsMs 66449 Specdb::MsMs 124014 Specdb::MsMs 124015 Specdb::MsMs 124016 Specdb::MsMs 2441182 Specdb::MsMs 2441183 Specdb::MsMs 2441184 Specdb::MsMs 2524587 Specdb::MsMs 2524588 Specdb::MsMs 2524589 HMDB37274 #<Reference:0x000055ce325d7590> berry bready caramellic jammy strawberry sweet