1.02010-04-08 22:12:42 UTC2019-11-26 03:13:53 UTCFDB0168735-DodecanolideXi-5-dodecanolide, also known as (+/-)-6-heptyltetrahydro-2h-pyran-2-one or (+/-)-delta-heptyl-delta-valerolactone, is a member of the class of compounds known as delta valerolactones. Delta valerolactones are cyclic organic compounds containing an oxan-2- one moiety. Thus, xi-5-dodecanolide is considered to be a fatty ester lipid molecule. Xi-5-dodecanolide is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Xi-5-dodecanolide can be found in alcoholic beverages, fruits, herbs and spices, and milk and milk products, which makes xi-5-dodecanolide a potential biomarker for the consumption of these food products. 5-Dodecanolided-DodecalactoneFEMA 2401C12H22O2198.3019198.1619799486-heptyloxan-2-onedelta-dodecalactone3051-22-7CCCCCCCC1CCCC(=O)O1InChI=1S/C12H22O2/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h11H,2-10H2,1H3QRPLZGZHJABGRS-UHFFFAOYSA-N belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety.Delta valerolactonesOrganic compoundsOrganoheterocyclic compoundsLactonesDelta valerolactonesAliphatic heteromonocyclic compoundsCarbonyl compoundsCarboxylic acid estersHydrocarbon derivativesMonocarboxylic acids and derivativesOrganic oxidesOxacyclic compoundsOxanesAliphatic heteromonocyclic compoundCarbonyl groupCarboxylic acid derivativeCarboxylic acid esterDelta valerolactoneDelta_valerolactoneHydrocarbon derivativeMonocarboxylic acid or derivativesOrganic oxideOrganic oxygen compoundOrganooxygen compoundOxacycleOxaneLactoneslogp4.34logs-4.02solubility1.88e-02 g/llogp3.76pka_strongest_basic-7iupac6-heptyloxan-2-oneaverage_mass198.3019mono_mass198.161979948smilesCCCCCCCC1CCCC(=O)O1formulaC12H22O2inchiInChI=1S/C12H22O2/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h11H,2-10H2,1H3inchikeyQRPLZGZHJABGRS-UHFFFAOYSA-Npolar_surface_area26.3refractivity56.86polarizability24.59rotatable_bond_count6acceptor_count1donor_count0physiological_charge0formal_charge0Specdb::CMs3398Specdb::CMs29270Specdb::CMs101899Specdb::CMs130490Specdb::CMs138224Specdb::MsIr7647Specdb::MsIr7648Specdb::NmrOneD294415Specdb::NmrOneD294416Specdb::NmrOneD294417Specdb::NmrOneD294418Specdb::NmrOneD294419Specdb::NmrOneD294420Specdb::NmrOneD294421Specdb::NmrOneD294422Specdb::NmrOneD294423Specdb::NmrOneD294424Specdb::NmrOneD294425Specdb::NmrOneD294426Specdb::NmrOneD294427Specdb::NmrOneD294428Specdb::NmrOneD294429Specdb::NmrOneD294430Specdb::NmrOneD294431Specdb::NmrOneD294432Specdb::NmrOneD294433Specdb::NmrOneD294434Specdb::MsMs63882Specdb::MsMs63883Specdb::MsMs63884Specdb::MsMs120909Specdb::MsMs120910Specdb::MsMs120911Specdb::MsMs444924Specdb::MsMs444925Specdb::MsMs2240319Specdb::MsMs2242371Specdb::MsMs2243494Specdb::MsMs2310770Specdb::MsMs2310771Specdb::MsMs2310772Specdb::MsMs2651471Specdb::MsMs2651472Specdb::MsMs2651473BlackberryType 1specificRubusCoconutType 1specificCocos nucifera13894Evergreen blackberryType 1specificRubus laciniatusPeppermintType 1specificMentha X piperita342560.000550.000550.00055mg/100 gbutterycoconutfreshfruitmetallicoilypeachsweetflavor936A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.