1.02010-04-08 22:13:42 UTC2018-05-29 01:36:34 UTCFDB0184253-Mercaptohexyl acetateIt is used as a food additive 1-Hexanol, 3-mercapto-, 1-acetate3-Mercaptohexyl acetate3-Sulfanylhexyl acetateFEMA 3851C8H16O2S176.276176.0871004463-sulfanylhexyl acetate3-sulfanylhexyl acetate136954-20-6CCCC(S)CCOC(C)=OInChI=1S/C8H16O2S/c1-3-4-8(11)5-6-10-7(2)9/h8,11H,3-6H2,1-2H3JUCARGIKESIVLB-UHFFFAOYSA-N belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).Carboxylic acid estersOrganic compoundsOrganic acids and derivativesCarboxylic acids and derivativesCarboxylic acid derivativesAliphatic acyclic compoundsAlkylthiolsCarbonyl compoundsHydrocarbon derivativesMonocarboxylic acids and derivativesOrganic oxidesAliphatic acyclic compoundAlkylthiolCarbonyl groupCarboxylic acid esterHydrocarbon derivativeMonocarboxylic acid or derivativesOrganic oxideOrganic oxygen compoundOrganooxygen compoundOrganosulfur compoundFatty alcoholsacetate esteralkanethiollogp2.88logs-2.93solubility2.08e-01 g/llogp1.82pka_strongest_acidic10.05pka_strongest_basic-7iupac3-sulfanylhexyl acetateaverage_mass176.276mono_mass176.087100446smilesCCCC(S)CCOC(C)=OformulaC8H16O2SinchiInChI=1S/C8H16O2S/c1-3-4-8(11)5-6-10-7(2)9/h8,11H,3-6H2,1-2H3inchikeyJUCARGIKESIVLB-UHFFFAOYSA-Npolar_surface_area26.3refractivity48.19polarizability20.18rotatable_bond_count6acceptor_count1donor_count1physiological_charge0formal_charge0Specdb::CMs3235Specdb::CMs146534Specdb::MsIr8056Specdb::MsIr8057Specdb::MsIr8058Specdb::NmrOneD274838Specdb::NmrOneD274839Specdb::NmrOneD274840Specdb::NmrOneD274841Specdb::NmrOneD274842Specdb::NmrOneD274843Specdb::NmrOneD274844Specdb::NmrOneD274845Specdb::NmrOneD274846Specdb::NmrOneD274847Specdb::NmrOneD274848Specdb::NmrOneD274849Specdb::NmrOneD274850Specdb::NmrOneD274851Specdb::NmrOneD274852Specdb::NmrOneD274853Specdb::NmrOneD274854Specdb::NmrOneD274855Specdb::NmrOneD274856Specdb::NmrOneD274857Specdb::MsMs73176Specdb::MsMs73177Specdb::MsMs73178Specdb::MsMs132282Specdb::MsMs132283Specdb::MsMs132284Specdb::MsMs2388791Specdb::MsMs2388792Specdb::MsMs2388793Specdb::MsMs2574436Specdb::MsMs2574437Specdb::MsMs2574438box treeboxtreefloralfruitypassion fruitpeartropical