1.0 2010-04-08 22:15:37 UTC 2019-11-26 03:20:12 UTC FDB021320 Valeracetate Constituent of Valeriana officinalis (valerian). Valeracetate is found in tea, fats and oils, and herbs and spices. Valeracetate C17H28O3 280.4024 280.203844762 {1,5,9-trimethyl-10-oxatricyclo[6.2.2.0²,⁶]dodecan-9-yl}methyl acetate {1,5,9-trimethyl-10-oxatricyclo[6.2.2.0²,⁶]dodecan-9-yl}methyl acetate 173693-49-7 CC1CCC2C1CC1CCC2(C)OC1(C)COC(C)=O InChI=1S/C17H28O3/c1-11-5-6-15-14(11)9-13-7-8-16(15,3)20-17(13,4)10-19-12(2)18/h11,13-15H,5-10H2,1-4H3 DWBIYQVLFODAMM-UHFFFAOYSA-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 Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Oxanes 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 Oxane Oxepane logp 3.40 ALOGPS logs -5.10 ALOGPS solubility 2.21e-03 g/l ALOGPS logp 3.11 ChemAxon pka_strongest_basic -4.2 ChemAxon iupac {1,5,9-trimethyl-10-oxatricyclo[6.2.2.0²,⁶]dodecan-9-yl}methyl acetate ChemAxon average_mass 280.4024 ChemAxon mono_mass 280.203844762 ChemAxon smiles CC1CCC2C1CC1CCC2(C)OC1(C)COC(C)=O ChemAxon formula C17H28O3 ChemAxon inchi InChI=1S/C17H28O3/c1-11-5-6-15-14(11)9-13-7-8-16(15,3)20-17(13,4)10-19-12(2)18/h11,13-15H,5-10H2,1-4H3 ChemAxon inchikey DWBIYQVLFODAMM-UHFFFAOYSA-N ChemAxon polar_surface_area 35.53 ChemAxon refractivity 77.52 ChemAxon polarizability 32.28 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 10958 Specdb::CMs 132350 Specdb::CMs 140084 Specdb::MsMs 290116 Specdb::MsMs 290117 Specdb::MsMs 290118 Specdb::MsMs 329734 Specdb::MsMs 329735 Specdb::MsMs 329736 Specdb::MsMs 2424529 Specdb::MsMs 2424530 Specdb::MsMs 2424531 Specdb::MsMs 2514982 Specdb::MsMs 2514983 Specdb::MsMs 2514984 HMDB41388 #<Reference:0x000055ce31f74c20> Black tea Type 1 Fats and oils Unknown generic Green tea Type 1 Herbal tea Type 1 Herbs and Spices Unknown generic Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442