1.0 2010-04-08 22:05:58 UTC 2025-11-18 22:54:03 UTC FDB003825 3,6-Dimethylcoumaran 3,6-dimethylcoumaran is a member of the class of compounds known as coumarans. Coumarans are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran ring. 3,6-dimethylcoumaran is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 3,6-dimethylcoumaran can be found in dill, which makes 3,6-dimethylcoumaran a potential biomarker for the consumption of this food product. C10H12O 148.205 148.088815006 3,6-dimethyl-2,3-dihydro-1-benzofuran 3,6-dimethyl-2,3-dihydro-1-benzofuran CC1COC2=CC(C)=CC=C12 InChI=1S/C10H12O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h3-5,8H,6H2,1-2H3 NUGFZCHRZRZHLK-UHFFFAOYSA-N belongs to the class of organic compounds known as coumarans. Coumarans are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran ring. Coumarans Organic compounds Organoheterocyclic compounds Coumarans Aromatic heteropolycyclic compounds Alkyl aryl ethers Benzenoids Hydrocarbon derivatives Oxacyclic compounds Alkyl aryl ether Aromatic heteropolycyclic compound Benzenoid Coumaran Ether Hydrocarbon derivative Organic oxygen compound Organooxygen compound Oxacycle logp 3.19 ALOGPS logs -2.79 ALOGPS solubility 2.39e-01 g/l ALOGPS logp 2.73 ChemAxon pka_strongest_basic -4.8 ChemAxon iupac 3,6-dimethyl-2,3-dihydro-1-benzofuran ChemAxon average_mass 148.205 ChemAxon mono_mass 148.088815006 ChemAxon smiles CC1COC2=CC(C)=CC=C12 ChemAxon formula C10H12O ChemAxon inchi InChI=1S/C10H12O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h3-5,8H,6H2,1-2H3 ChemAxon inchikey NUGFZCHRZRZHLK-UHFFFAOYSA-N ChemAxon polar_surface_area 9.23 ChemAxon refractivity 45.34 ChemAxon polarizability 17.18 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 47214 Specdb::MsMs 47215 Specdb::MsMs 47216 Specdb::MsMs 150732 Specdb::MsMs 150733 Specdb::MsMs 150734 Specdb::MsMs 3599489 Specdb::MsMs 3599490 Specdb::MsMs 3599491 Specdb::MsMs 3600410 Specdb::MsMs 3600411 Specdb::MsMs 3600412 Dill Type 1 specific Anethum graveolens 40922