1.0 2010-04-08 22:05:58 UTC 2025-11-18 22:54:02 UTC FDB003823 3,6-Dimethyl-2,3,4,5,8,9-hexahydrobenzofuran 3,6-dimethyl-2,3,4,5,8,9-hexahydrobenzofuran, also known as anethofuran, is a member of the class of compounds known as benzofurans. Benzofurans are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. 3,6-dimethyl-2,3,4,5,8,9-hexahydrobenzofuran is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 3,6-dimethyl-2,3,4,5,8,9-hexahydrobenzofuran can be found in dill, which makes 3,6-dimethyl-2,3,4,5,8,9-hexahydrobenzofuran a potential biomarker for the consumption of this food product. 3,6-dimethyl-2,3,4,5,8,9-hexahydrobenzofuran may be a unique S.cerevisiae (yeast) metabolite. C10H16O 152.237 152.120115135 3,6-dimethyl-2,3,3a,4,5,7a-hexahydro-1-benzofuran 3,6-dimethyl-2,3,3a,4,5,7a-hexahydro-1-benzofuran CC1COC2C=C(C)CCC12 InChI=1S/C10H16O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h5,8-10H,3-4,6H2,1-2H3 KBPPPUZMFQKLNP-UHFFFAOYSA-N belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Benzofurans Organic compounds Organoheterocyclic compounds Benzofurans Aliphatic heteropolycyclic compounds Dialkyl ethers Hydrocarbon derivatives Oxacyclic compounds Tetrahydrofurans Aliphatic heteropolycyclic compound Benzofuran Dialkyl ether Ether Hydrocarbon derivative Organic oxygen compound Organooxygen compound Oxacycle Tetrahydrofuran logp 2.21 ALOGPS logs -2.24 ALOGPS solubility 8.81e-01 g/l ALOGPS logp 2.22 ChemAxon pka_strongest_basic -4.2 ChemAxon iupac 3,6-dimethyl-2,3,3a,4,5,7a-hexahydro-1-benzofuran ChemAxon average_mass 152.237 ChemAxon mono_mass 152.120115135 ChemAxon smiles CC1COC2C=C(C)CCC12 ChemAxon formula C10H16O ChemAxon inchi InChI=1S/C10H16O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h5,8-10H,3-4,6H2,1-2H3 ChemAxon inchikey KBPPPUZMFQKLNP-UHFFFAOYSA-N ChemAxon polar_surface_area 9.23 ChemAxon refractivity 46.48 ChemAxon polarizability 18.05 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 2585 Specdb::MsMs 51453 Specdb::MsMs 51454 Specdb::MsMs 51455 Specdb::MsMs 140577 Specdb::MsMs 140578 Specdb::MsMs 140579 Specdb::MsMs 3599483 Specdb::MsMs 3599484 Specdb::MsMs 3599485 Specdb::MsMs 3599486 Specdb::MsMs 3599487 Specdb::MsMs 3599488 Dill Type 1 specific Anethum graveolens 40922