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2-Hexanol (FDB004514)

Record Information
Version1.0
Creation date2010-04-08 22:06:16 UTC
Update date2019-11-26 03:00:04 UTC
Primary IDFDB004514
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Hexanol
Description2-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 .
CAS Number626-93-7
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
Not AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility17.2 g/LALOGPS
logP1.75ALOGPS
logP1.67ChemAxon
logS-0.77ALOGPS
pKa (Strongest Acidic)17.68ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity31.15 m³·mol⁻¹ChemAxon
Polarizability13.04 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H14O
IUPAC namehexan-2-ol
InChI IdentifierInChI=1S/C6H14O/c1-3-4-5-6(2)7/h6-7H,3-5H2,1-2H3
InChI KeyQNVRIHYSUZMSGM-UHFFFAOYSA-N
Isomeric SMILESCCCCC(C)O
Average Molecular Weight102.1748
Monoisotopic Molecular Weight102.10446507
Classification
Description 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).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentSecondary alcohols
Alternative Parents
Substituents
  • Secondary alcohol
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Biological location:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointBoiling Pt : 136 oC
Experimental Water Solubility13.7 mg/mL at 25 oCYALKOWSKY,SH & DANNENFELSER,RM (1992)
Experimental logP1.76FUNASAKI,N ET AL. (1986)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-0002-9000000000-0ebe978c5d40bd72e2352015-03-01View Spectrum
GC-MS2-Hexanol, non-derivatized, GC-MS Spectrumsplash10-0002-9000000000-d2359b7e811b8b064741Spectrum
GC-MS2-Hexanol, non-derivatized, GC-MS Spectrumsplash10-052g-9000000000-5ed68fbbaa3fc418b8c9Spectrum
GC-MS2-Hexanol, non-derivatized, GC-MS Spectrumsplash10-0002-9000000000-4c27b69e9102343f0cbaSpectrum
GC-MS2-Hexanol, non-derivatized, GC-MS Spectrumsplash10-000i-9000000000-6a2465fd6b8f6d61c645Spectrum
GC-MS2-Hexanol, non-derivatized, GC-MS Spectrumsplash10-0002-9000000000-13cf4a6ddf1472a5e7afSpectrum
GC-MS2-Hexanol, non-derivatized, GC-MS Spectrumsplash10-0002-9000000000-025559fc240ab827b146Spectrum
GC-MS2-Hexanol, non-derivatized, GC-MS Spectrumsplash10-0002-9000000000-d2359b7e811b8b064741Spectrum
GC-MS2-Hexanol, non-derivatized, GC-MS Spectrumsplash10-052g-9000000000-5ed68fbbaa3fc418b8c9Spectrum
GC-MS2-Hexanol, non-derivatized, GC-MS Spectrumsplash10-0002-9000000000-4c27b69e9102343f0cbaSpectrum
GC-MS2-Hexanol, non-derivatized, GC-MS Spectrumsplash10-000i-9000000000-6a2465fd6b8f6d61c645Spectrum
GC-MS2-Hexanol, non-derivatized, GC-MS Spectrumsplash10-0002-9000000000-13cf4a6ddf1472a5e7afSpectrum
GC-MS2-Hexanol, non-derivatized, GC-MS Spectrumsplash10-0002-9000000000-025559fc240ab827b146Spectrum
Predicted GC-MS2-Hexanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-052g-9000000000-52e19fa4c4bcd06646a6Spectrum
Predicted GC-MS2-Hexanol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-06g3-9500000000-b66c1dd8ded5f6316d10Spectrum
Predicted GC-MS2-Hexanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-Hexanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-9200000000-721b46c83f2085e834942016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9100000000-084ab1dd479565a37a5b2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-fa8209fe0c9c5bbe8d152016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-2900000000-1f6dc02c43b345b910ed2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ue9-8900000000-91731673e906063261b02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a59-9000000000-91d8c1ca99e3b966a5322016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052o-9000000000-0e7e4db53cdac561ab612021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-9000000000-863b41a57d92f57fba8d2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-71fa8f2a4182b2e25a8a2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-3ab02485eaffb4e83bff2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f8a-9300000000-cca82d56e84604d1fd252021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-0bf90c6bbf926b02dc882021-09-25View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental)Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)Spectrum
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID12297
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDDBR04-W:DBR04-W
EAFUS IDNot Available
Dr. Duke IDHEXAN-2-OL|2-HEXANOL
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1107671
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
chemical
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
winey
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).