1.0 2010-04-08 22:06:57 UTC 2019-11-26 03:00:56 UTC FDB006039 (+)-1,2-Epoxyneomenthyl acetate (+)-1,2-epoxyneomenthyl acetate is a member of the class of compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms (+)-1,2-epoxyneomenthyl acetate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). (+)-1,2-epoxyneomenthyl acetate can be found in cornmint, which makes (+)-1,2-epoxyneomenthyl acetate a potential biomarker for the consumption of this food product. C12H20O3 212.2854 212.141244506 (2R,3S,6S)-6-methyl-3-(propan-2-yl)-7-oxabicyclo[4.1.0]heptan-2-yl acetate (2R,3S,6S)-3-isopropyl-6-methyl-7-oxabicyclo[4.1.0]heptan-2-yl acetate CC(C)[C@@H]1CC[C@]2(C)OC2[C@@H]1OC(C)=O InChI=1S/C12H20O3/c1-7(2)9-5-6-12(4)11(15-12)10(9)14-8(3)13/h7,9-11H,5-6H2,1-4H3/t9-,10+,11?,12-/m0/s1 SSOQZEPUQWJEIF-MBYGNEARSA-N belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. Oxepanes Organic compounds Organoheterocyclic compounds Oxepanes Aliphatic heteropolycyclic compounds Carbonyl compounds Carboxylic acid esters Dialkyl ethers Epoxides Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Aliphatic heteropolycyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dialkyl ether Ether Hydrocarbon derivative Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Oxacycle Oxepane Oxirane logp 2.17 ALOGPS logs -2.57 ALOGPS solubility 5.66e-01 g/l ALOGPS logp 2.11 ChemAxon pka_strongest_basic -4.2 ChemAxon iupac (2R,3S,6S)-6-methyl-3-(propan-2-yl)-7-oxabicyclo[4.1.0]heptan-2-yl acetate ChemAxon average_mass 212.2854 ChemAxon mono_mass 212.141244506 ChemAxon smiles CC(C)[C@@H]1CC[C@]2(C)OC2[C@@H]1OC(C)=O ChemAxon formula C12H20O3 ChemAxon inchi InChI=1S/C12H20O3/c1-7(2)9-5-6-12(4)11(15-12)10(9)14-8(3)13/h7,9-11H,5-6H2,1-4H3/t9-,10+,11?,12-/m0/s1 ChemAxon inchikey SSOQZEPUQWJEIF-MBYGNEARSA-N ChemAxon polar_surface_area 38.83 ChemAxon refractivity 55.9 ChemAxon polarizability 23.65 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 47568 Specdb::MsMs 47569 Specdb::MsMs 47570 Specdb::MsMs 137160 Specdb::MsMs 137161 Specdb::MsMs 137162 Specdb::MsMs 3602453 Specdb::MsMs 3602454 Specdb::MsMs 3602455 Specdb::MsMs 3602456 Specdb::MsMs 3602457 Specdb::MsMs 3602458 Cornmint Type 1 specific Mentha arvensis 292239