1.02010-04-08 22:07:55 UTC2020-02-24 19:10:49 UTCFDB008100Ethyl (±)-3-hydroxyhexanoateEthyl (±)-3-hydroxyhexanoate is a food flavourant. It is found in alcoholic beverages such as cognac, scotch and whisky, and in citrus, and fruits.3-Hydroxyhexanoic acid ethyl esterEthyl (±)-3-hydroxyhexanoateEthyl 3-hydroxyhexanoateEthyl hydroxy-3-hexanoateFEMA 3545C8H16O3160.2108160.109944378ethyl 3-hydroxyhexanoateethyl 3-hydroxyhexanoate2305-25-1CCCC(O)CC(=O)OCCInChI=1S/C8H16O3/c1-3-5-7(9)6-8(10)11-4-2/h7,9H,3-6H2,1-2H3LYRIITRHDCNUHV-UHFFFAOYSA-N belongs to the class of organic compounds known as beta hydroxy acids and derivatives. Beta hydroxy acids and derivatives are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom.Beta hydroxy acids and derivativesOrganic compoundsOrganic acids and derivativesHydroxy acids and derivativesBeta hydroxy acids and derivativesAliphatic acyclic compoundsCarbonyl compoundsCarboxylic acid estersFatty acid estersHydrocarbon derivativesMonocarboxylic acids and derivativesOrganic oxidesSecondary alcoholsAlcoholAliphatic acyclic compoundBeta-hydroxy acidCarbonyl groupCarboxylic acid derivativeCarboxylic acid esterFatty acid esterFatty acylHydrocarbon derivativeMonocarboxylic acid or derivativesOrganic oxideOrganic oxygen compoundOrganooxygen compoundSecondary alcoholWax monoestersa small moleculefatty acid ethyl esterlogp1.32logs-0.62solubility3.83e+01 g/llogp1.08pka_strongest_acidic15pka_strongest_basic-2.8iupacethyl 3-hydroxyhexanoateaverage_mass160.2108mono_mass160.109944378smilesCCCC(O)CC(=O)OCCformulaC8H16O3inchiInChI=1S/C8H16O3/c1-3-5-7(9)6-8(10)11-4-2/h7,9H,3-6H2,1-2H3inchikeyLYRIITRHDCNUHV-UHFFFAOYSA-Npolar_surface_area46.53refractivity42.11polarizability17.81rotatable_bond_count6acceptor_count2donor_count1physiological_charge0formal_charge0Specdb::MsIr4546Specdb::MsIr4547Specdb::MsIr4548Specdb::CMs2566Specdb::CMs42509Specdb::CMs171780Specdb::NmrOneD164329Specdb::NmrOneD164330Specdb::NmrOneD164331Specdb::NmrOneD164332Specdb::NmrOneD164333Specdb::NmrOneD164334Specdb::NmrOneD164335Specdb::NmrOneD164336Specdb::NmrOneD164337Specdb::NmrOneD164338Specdb::NmrOneD164339Specdb::NmrOneD164340Specdb::NmrOneD164341Specdb::NmrOneD164342Specdb::NmrOneD164343Specdb::NmrOneD164344Specdb::NmrOneD164345Specdb::NmrOneD164346Specdb::NmrOneD164347Specdb::NmrOneD164348Specdb::MsMs77304Specdb::MsMs77305Specdb::MsMs77306Specdb::MsMs137403Specdb::MsMs137404Specdb::MsMs137405Specdb::MsMs2280643Specdb::MsMs2280644Specdb::MsMs2280645Specdb::MsMs3084616Specdb::MsMs3084617Specdb::MsMs3084618HMDB31509#<Reference:0x00005556757044e8>Alcoholic beveragesUnknowngenericAsian pearType 1specificPyrus pyrifolia3767CitrusUnknowngenericFruitsUnknowngenericRed wineType 23.253256.50.0065mg/100 gcitrusfreshfruitygrapepineapplesmoky