1.0 2010-04-08 22:12:42 UTC 2025-11-19 01:50:39 UTC FDB016873 5-Dodecanolide Xi-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-Dodecanolide d-Dodecalactone FEMA 2401 C12H22O2 198.3019 198.161979948 6-heptyloxan-2-one delta-dodecalactone 3051-22-7 CCCCCCCC1CCCC(=O)O1 InChI=1S/C12H22O2/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h11H,2-10H2,1H3 QRPLZGZHJABGRS-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 valerolactones Organic compounds Organoheterocyclic compounds Lactones Delta valerolactones Aliphatic heteromonocyclic compounds Carbonyl compounds Carboxylic acid esters Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Oxanes Aliphatic heteromonocyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Delta valerolactone Delta_valerolactone Hydrocarbon derivative Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Oxacycle Oxane Lactones logp 4.34 ALOGPS logs -4.02 ALOGPS solubility 1.88e-02 g/l ALOGPS logp 3.76 ChemAxon pka_strongest_basic -7 ChemAxon iupac 6-heptyloxan-2-one ChemAxon average_mass 198.3019 ChemAxon mono_mass 198.161979948 ChemAxon smiles CCCCCCCC1CCCC(=O)O1 ChemAxon formula C12H22O2 ChemAxon inchi InChI=1S/C12H22O2/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h11H,2-10H2,1H3 ChemAxon inchikey QRPLZGZHJABGRS-UHFFFAOYSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 56.86 ChemAxon polarizability 24.59 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 7647 Specdb::MsIr 7648 Specdb::CMs 3398 Specdb::CMs 29270 Specdb::CMs 101899 Specdb::CMs 130490 Specdb::CMs 138224 Specdb::MsMs 63882 Specdb::MsMs 63883 Specdb::MsMs 63884 Specdb::MsMs 120909 Specdb::MsMs 120910 Specdb::MsMs 120911 Specdb::MsMs 444924 Specdb::MsMs 444925 Specdb::MsMs 2240319 Specdb::MsMs 2242371 Specdb::MsMs 2243494 Specdb::MsMs 2310770 Specdb::MsMs 2310771 Specdb::MsMs 2310772 Specdb::MsMs 2651471 Specdb::MsMs 2651472 Specdb::MsMs 2651473 Specdb::NmrOneD 294415 Specdb::NmrOneD 294416 Specdb::NmrOneD 294417 Specdb::NmrOneD 294418 Specdb::NmrOneD 294419 Specdb::NmrOneD 294420 Specdb::NmrOneD 294421 Specdb::NmrOneD 294422 Specdb::NmrOneD 294423 Specdb::NmrOneD 294424 Specdb::NmrOneD 294425 Specdb::NmrOneD 294426 Specdb::NmrOneD 294427 Specdb::NmrOneD 294428 Specdb::NmrOneD 294429 Specdb::NmrOneD 294430 Specdb::NmrOneD 294431 Specdb::NmrOneD 294432 Specdb::NmrOneD 294433 Specdb::NmrOneD 294434 HMDB0037742 Blackberry Type 1 specific Rubus Coconut Type 1 specific Cocos nucifera 13894 Evergreen blackberry Type 1 specific Rubus laciniatus Peppermint Type 1 specific Mentha X piperita 34256 0.00055 0.00055 0.00055 mg/100 g buttery coconut fresh fruit metallic oily peach sweet Name 936 A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.