1.0 2010-04-08 22:13:46 UTC 2019-11-26 03:16:18 UTC FDB018541 Ethylsuberenol Constituent of Citrus sinensis (orange). Ethylsuberenol is found in sweet orange and citrus. Ethylsuberenol C17H20O4 288.3383 288.136159128 6-[(1E)-3-ethoxy-3-methylbut-1-en-1-yl]-7-methoxy-2H-chromen-2-one 6-[(1E)-3-ethoxy-3-methylbut-1-en-1-yl]-7-methoxychromen-2-one 86682-61-3 CCOC(C)(C)\C=C\C1=CC2=C(OC(=O)C=C2)C=C1OC InChI=1S/C17H20O4/c1-5-20-17(2,3)9-8-13-10-12-6-7-16(18)21-15(12)11-14(13)19-4/h6-11H,5H2,1-4H3/b9-8+ BAIKIOHEOXKBCN-CMDGGOBGSA-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 Anisoles Dialkyl ethers Heteroaromatic compounds Hydrocarbon derivatives Lactones Organic oxides Oxacyclic compounds Pyranones and derivatives Styrenes 1-benzopyran Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Benzopyran Coumarin Dialkyl ether Ether Heteroaromatic compound Hydrocarbon derivative Lactone Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Pyran Pyranone Styrene logp 4.10 ALOGPS logs -5.03 ALOGPS solubility 2.67e-03 g/l ALOGPS melting_point Mp 154-155° logp 3.17 ChemAxon pka_strongest_basic -4.1 ChemAxon iupac 6-[(1E)-3-ethoxy-3-methylbut-1-en-1-yl]-7-methoxy-2H-chromen-2-one ChemAxon average_mass 288.3383 ChemAxon mono_mass 288.136159128 ChemAxon smiles CCOC(C)(C)\C=C\C1=CC2=C(OC(=O)C=C2)C=C1OC ChemAxon formula C17H20O4 ChemAxon inchi InChI=1S/C17H20O4/c1-5-20-17(2,3)9-8-13-10-12-6-7-16(18)21-15(12)11-14(13)19-4/h6-11H,5H2,1-4H3/b9-8+ ChemAxon inchikey BAIKIOHEOXKBCN-CMDGGOBGSA-N ChemAxon polar_surface_area 44.76 ChemAxon refractivity 83.7 ChemAxon polarizability 31.75 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 3 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 16581 Specdb::CMs 169234 Specdb::MsMs 85299 Specdb::MsMs 85300 Specdb::MsMs 85301 Specdb::MsMs 147378 Specdb::MsMs 147379 Specdb::MsMs 147380 Specdb::MsMs 2754073 Specdb::MsMs 2754074 Specdb::MsMs 2754075 Specdb::MsMs 2951229 Specdb::MsMs 2951230 Specdb::MsMs 2951231 HMDB39044 #<Reference:0x000055ce31c6df90> Citrus Unknown generic Sweet orange Type 1 specific Citrus sinensis 2711 70.0 70.0 70.0 mg/100 g