1.02010-04-08 22:06:16 UTC2019-11-26 03:00:04 UTCFDB0045142-Hexanol2-hexanol, also known as hexan-2-ol, 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, 2-hexanol is considered to be a fatty alcohol lipid molecule. 2-hexanol is soluble (in water) and an extremely weak acidic compound (based on its pKa). 2-hexanol is a chemical and winey tasting compound and can be found in a number of food items such as safflower, green bell pepper, pepper (c. frutescens), and red bell pepper, which makes 2-hexanol a potential biomarker for the consumption of these food products. 2-hexanol can be found primarily in saliva. 2-hexanol exists in all eukaryotes, ranging from yeast to humans. 2-Hexanol (or hexan-2-ol) is a six carbon alcohol in which the OH group is located on the second carbon atom. Its chemical formula is C6H14O or C6H13OH. It is an isomer of the other hexanols. 2-Hexanol has a chiral center and can be resolved into two different enantiomers .2-Hexanol2-Hexyl alcoholN-butylmethylcarbinoln-Hexan-2-olC6H14O102.1748102.10446507hexan-2-ol2-hexanol626-93-7CCCCC(C)OInChI=1S/C6H14O/c1-3-4-5-6(2)7/h6-7H,3-5H2,1-2H3QNVRIHYSUZMSGM-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 alcoholslogp1.75logs-0.77solubility1.72e+01 g/llogp1.67pka_strongest_acidic17.68pka_strongest_basic-1.6iupachexan-2-olaverage_mass102.1748mono_mass102.10446507smilesCCCCC(C)OformulaC6H14OinchiInChI=1S/C6H14O/c1-3-4-5-6(2)7/h6-7H,3-5H2,1-2H3inchikeyQNVRIHYSUZMSGM-UHFFFAOYSA-Npolar_surface_area20.23refractivity31.15polarizability13.04rotatable_bond_count3acceptor_count1donor_count1physiological_charge0formal_charge0Specdb::EiMs1609Specdb::MsIr10334Specdb::MsIr10335Specdb::MsIr10336Specdb::CMs2425Specdb::CMs26829Specdb::CMs27200Specdb::CMs27972Specdb::CMs28176Specdb::CMs28469Specdb::CMs29025Specdb::CMs48763Specdb::CMs102484Specdb::CMs102485Specdb::CMs102486Specdb::CMs102487Specdb::CMs102488Specdb::CMs102489Specdb::CMs132071Specdb::CMs139805Specdb::NmrOneD3937Specdb::NmrOneD4217Specdb::NmrOneD65232Specdb::NmrOneD65233Specdb::NmrOneD65234Specdb::NmrOneD65235Specdb::NmrOneD65236Specdb::NmrOneD65237Specdb::NmrOneD65238Specdb::NmrOneD65239Specdb::NmrOneD65240Specdb::NmrOneD65241Specdb::NmrOneD65242Specdb::NmrOneD65243Specdb::NmrOneD65244Specdb::NmrOneD65245Specdb::NmrOneD65246Specdb::NmrOneD65247Specdb::NmrOneD65248Specdb::NmrOneD65249Specdb::NmrOneD65250Specdb::NmrOneD65251Specdb::MsMs65721Specdb::MsMs65722Specdb::MsMs65723Specdb::MsMs123156Specdb::MsMs123157Specdb::MsMs123158Specdb::MsMs2708651Specdb::MsMs2708652Specdb::MsMs2708653Specdb::MsMs2999764Specdb::MsMs2999765Specdb::MsMs2999766Black teaType 1CornType 1specificZea mays4577Green bell pepperType 1specificCapsicum annuum4072Green teaType 1Herbal teaType 1Orange bell pepperType 1specificCapsicum annuum4072PepperType 1specificCapsicum annuum4072Pepper (C. frutescens)Type 1specificCapsicum annuum var. annuum40321Red bell pepperType 1specificCapsicum annuum4072Red teaType 1SafflowerType 1specificCarthamus tinctorius42220.0120.0120.012mg/100 gTeaType 1specificCamellia sinensis4442Yellow bell pepperType 1specificCapsicum annuum4072chemicalwiney