1.0 2010-04-08 22:10:49 UTC 2019-11-26 03:08:46 UTC FDB013642 Marminal Constituent of the roots of Aegle marmelos (bael). Marminal is found in fruits. 4-Methyl-6-[(2-oxo-2H-1-benzopyran-7-yl)oxy]-4-hexenal, 9CI Marminal C16H16O4 272.2958 272.104859 (4E)-4-methyl-6-[(2-oxo-2H-chromen-7-yl)oxy]hex-4-enal (4E)-4-methyl-6-[(2-oxochromen-7-yl)oxy]hex-4-enal 15334-19-7 C\C(CCC=O)=C/COC1=CC2=C(C=CC(=O)O2)C=C1 InChI=1S/C16H16O4/c1-12(3-2-9-17)8-10-19-14-6-4-13-5-7-16(18)20-15(13)11-14/h4-9,11H,2-3,10H2,1H3/b12-8+ OGCYHMZGMPRXBS-XYOKQWHBSA-N belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). Coumarins and derivatives Organic compounds Phenylpropanoids and polyketides Coumarins and derivatives Aromatic heteropolycyclic compounds 1-benzopyrans Alkyl aryl ethers Alpha-hydrogen aldehydes Benzenoids Heteroaromatic compounds Hydrocarbon derivatives Lactones Organic oxides Oxacyclic compounds Pyranones and derivatives 1-benzopyran Aldehyde Alkyl aryl ether Alpha-hydrogen aldehyde Aromatic heteropolycyclic compound Benzenoid Benzopyran Carbonyl group Coumarin Ether Heteroaromatic compound Hydrocarbon derivative Lactone Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Pyran Pyranone logp 3.01 ALOGPS logs -4.62 ALOGPS solubility 6.55e-03 g/l ALOGPS melting_point Mp 104.6° (101-102°) logp 2.4 ChemAxon pka_strongest_acidic 15.45 ChemAxon pka_strongest_basic -4.9 ChemAxon iupac (4E)-4-methyl-6-[(2-oxo-2H-chromen-7-yl)oxy]hex-4-enal ChemAxon average_mass 272.2958 ChemAxon mono_mass 272.104859 ChemAxon smiles C\C(CCC=O)=C/COC1=CC2=C(C=CC(=O)O2)C=C1 ChemAxon formula C16H16O4 ChemAxon inchi InChI=1S/C16H16O4/c1-12(3-2-9-17)8-10-19-14-6-4-13-5-7-16(18)20-15(13)11-14/h4-9,11H,2-3,10H2,1H3/b12-8+ ChemAxon inchikey OGCYHMZGMPRXBS-XYOKQWHBSA-N ChemAxon polar_surface_area 52.6 ChemAxon refractivity 77.07 ChemAxon polarizability 29.15 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 3 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 16977 Specdb::CMs 137294 Specdb::CMs 145028 Specdb::MsMs 78990 Specdb::MsMs 78991 Specdb::MsMs 78992 Specdb::MsMs 139488 Specdb::MsMs 139489 Specdb::MsMs 139490 Specdb::MsMs 2392234 Specdb::MsMs 2392235 Specdb::MsMs 2392236 Specdb::MsMs 2569601 Specdb::MsMs 2569602 Specdb::MsMs 2569603 HMDB35035 #<Reference:0x000055ce326540e0> Fruits Unknown generic