1.02010-04-08 22:07:54 UTC2019-11-26 03:02:00 UTCFDB0080563-HeptanolXi-3-heptanol, also known as 3-hydroxyheptane or butyl ethyl carbinol, is a member of the class of compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). Thus, xi-3-heptanol is considered to be a fatty alcohol lipid molecule. Xi-3-heptanol is slightly soluble (in water) and an extremely weak acidic compound (based on its pKa). Xi-3-heptanol can be found in fruits and herbs and spices, which makes xi-3-heptanol a potential biomarker for the consumption of these food products. Xi-3-heptanol can be found primarily in feces. FEMA 3547C7H16O116.2013116.120115134heptan-3-ol3-heptanol40617-58-1CCCCC(O)CCInChI=1S/C7H16O/c1-3-5-6-7(8)4-2/h7-8H,3-6H2,1-2H3RZKSECIXORKHQS-UHFFFAOYSA-N belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).Secondary alcoholsOrganic compoundsOrganic oxygen compoundsOrganooxygen compoundsAlcohols and polyolsAliphatic acyclic compoundsHydrocarbon derivativesAliphatic acyclic compoundHydrocarbon derivativeSecondary alcoholFatty alcoholslogp2.29logs-1.29solubility5.99e+00 g/llogp2.19pka_strongest_acidic18.25pka_strongest_basic-1.4iupacheptan-3-olaverage_mass116.2013mono_mass116.120115134smilesCCCCC(O)CCformulaC7H16OinchiInChI=1S/C7H16O/c1-3-5-6-7(8)4-2/h7-8H,3-6H2,1-2H3inchikeyRZKSECIXORKHQS-UHFFFAOYSA-Npolar_surface_area20.23refractivity35.68polarizability15.09rotatable_bond_count4acceptor_count1donor_count1physiological_charge0formal_charge0Specdb::CMs11456Specdb::CMs42501Specdb::CMs130965Specdb::CMs138699Specdb::MsIr4496Specdb::MsIr4497Specdb::MsIr4498Specdb::NmrOneD164029Specdb::NmrOneD164030Specdb::NmrOneD164031Specdb::NmrOneD164032Specdb::NmrOneD164033Specdb::NmrOneD164034Specdb::NmrOneD164035Specdb::NmrOneD164036Specdb::NmrOneD164037Specdb::NmrOneD164038Specdb::NmrOneD164039Specdb::NmrOneD164040Specdb::NmrOneD164041Specdb::NmrOneD164042Specdb::NmrOneD164043Specdb::NmrOneD164044Specdb::NmrOneD164045Specdb::NmrOneD164046Specdb::NmrOneD164047Specdb::NmrOneD164048Specdb::MsMs97179Specdb::MsMs97180Specdb::MsMs97181Specdb::MsMs161853Specdb::MsMs161854Specdb::MsMs161855Specdb::MsMs2762551Specdb::MsMs2762552Specdb::MsMs2762553Specdb::MsMs2946699Specdb::MsMs2946700Specdb::MsMs2946701Asian pearType 1specificPyrus pyrifolia3767AsparagusType 1specificAsparagus officinalis4686Black teaType 1BlackberryType 1specificRubusCelery stalksType 1specificApium graveolens var. dulce117781Evergreen blackberryType 1specificRubus laciniatusGreen teaType 1Herbal teaType 1Mung beanType 1specificVigna radiata157791PeppermintType 1specificMentha X piperita342560.2750.2750.275mg/100 gRabbiteye blueberryType 1specificVaccinium virgatumRed teaType 1Rocket salad (ssp.)Type 1specificEruca vesicaria ssp. sativa29727Soy beanType 1specificGlycine max3847SpearmintType 1specificMentha spicata29719TeaType 1specificCamellia sinensis4442bitterherbherbalpowerful