Common NameHexan-2-ol
Description2-Hexanol, also known as hexan-2-ol, 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). 2-Hexanol is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Thus, 2-hexanol is considered to be a fatty alcohol lipid molecule. 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. 2-Hexanol is a chemical and winey tasting compound. 2-Hexanol is found, on average, in the highest concentration within safflowers. 2-Hexanol has also been detected, but not quantified, in several different foods, such as pepper (c. frutescens), tea, green bell peppers, corns, and orange bell peppers. This could make 2-hexanol a potential biomarker for the consumption of these foods. 2-Hexanol, with regard to humans, has been linked to the inborn metabolic disorder celiac disease. It is an isomer of the other hexanols. 2-Hexanol has a chiral center and can be resolved into enantiomers.
Structure
Molecular FormulaC6H14O
Average Mass102.17480
Monoisotopic Mass102.10447
IUPAC Namehexan-2-ol
Traditional Name2-hexanol
CAS Registry NumberNot Available
SMILESCCCCC(C)O
InChI IdentifierInChI=1S/C6H14O/c1-3-4-5-6(2)7/h6-7H,3-5H2,1-2H3
InChI KeyQNVRIHYSUZMSGM-UHFFFAOYSA-N
CHEBI IDCHEBI:88370
HMDB IDHMDB0061886
StateNot Available
Water Solubility1.72e+01 g/l
logP1.75
logS-0.77
pKa (Strongest Acidic)17.68
pKa (Strongest Basic)-1.63
Hydrogen Acceptor Count1
Hydrogen Donor Count1
Polar Surface Area20.23 Ų
Rotatable Bond Count3
Physiological Charge0
Formal Charge0
Refractivity31.15 m³·mol⁻¹
Polarizability13.10

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