Survey with prize
Record Information
Version1.0
Creation date2010-04-08 22:07:54 UTC
Update date2019-11-26 03:02:02 UTC
Primary IDFDB008073
Secondary Accession Numbers
  • FDB008074
Chemical Information
FooDB Name3-Hexanol
Description3-Hexanol, also known as fema 3351 or 3-hexyl alcohol, 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). 3-Hexanol is an extremely weak basic (essentially neutral) compound (based on its pKa). 3-Hexanol is an alcoholic, ether, and medicinal tasting compound. 3-Hexanol is found, on average, in the highest concentration within safflowers. 3-Hexanol has also been detected, but not quantified in, several different foods, such as green bell peppers, orange bell peppers, pepper (c. annuum), red bell peppers, and yellow bell peppers. This could make 3-hexanol a potential biomarker for the consumption of these foods.
CAS Number623-37-0
Structure
Thumb
Synonyms
SynonymSource
3-Hexyl alcoholChEBI
Ethyl propyl carbinolChEBI
FEMA 3351ChEBI
Predicted Properties
PropertyValueSource
Water Solubility20.4 g/LALOGPS
logP1.76ALOGPS
logP1.74ChemAxon
logS-0.7ALOGPS
pKa (Strongest Acidic)18.35ChemAxon
pKa (Strongest Basic)-1.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity31.08 m³·mol⁻¹ChemAxon
Polarizability12.99 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H14O
IUPAC namehexan-3-ol
InChI IdentifierInChI=1S/C6H14O/c1-3-5-6(7)4-2/h6-7H,3-5H2,1-2H3
InChI KeyZOCHHNOQQHDWHG-UHFFFAOYSA-N
Isomeric SMILESCCCC(O)CC
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 DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 70.53%; H 13.81%; O 15.66%DFC
Melting PointNot Available
Boiling PointBoiling Pt : 134.75 oC
Experimental Water Solubility16.1 mg/mL at 25 oCYALKOWSKY,SH & DANNENFELSER,RM (1992)
Experimental logP1.65FUNASAKI,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)splash10-0a4i-9000000000-30f3167e160ae6cc155cSpectrum
GC-MS3-Hexanol, non-derivatized, GC-MS Spectrumsplash10-0a4i-9000000000-2649be476961c87c5ec2Spectrum
GC-MS3-Hexanol, non-derivatized, GC-MS Spectrumsplash10-000i-9000000000-ba9387d82c25cb627fbeSpectrum
GC-MS3-Hexanol, non-derivatized, GC-MS Spectrumsplash10-0a4i-9000000000-fd2c0700401040f6c65cSpectrum
GC-MS3-Hexanol, non-derivatized, GC-MS Spectrumsplash10-0a4i-9000000000-2649be476961c87c5ec2Spectrum
GC-MS3-Hexanol, non-derivatized, GC-MS Spectrumsplash10-000i-9000000000-ba9387d82c25cb627fbeSpectrum
GC-MS3-Hexanol, non-derivatized, GC-MS Spectrumsplash10-0a4i-9000000000-fd2c0700401040f6c65cSpectrum
Predicted GC-MS3-Hexanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-056u-9000000000-47e1d88ee549d0735dfbSpectrum
Predicted GC-MS3-Hexanol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-05j4-9500000000-faaaebf788e7129ad7ddSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f79-9600000000-d0789e191409bf55fb55Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f79-9300000000-f3ca4e659cb25b4be05fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-4b743f6e1f847dc7280eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-2900000000-7d94962897960415e3a5Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-7900000000-ae8c3c4bb1447f5ae76cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0k9f-9000000000-db195603fb6ce4ad10f0Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID12178
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDDBR11-W:DBR11-W
EAFUS ID1630
Dr. Duke ID3-HEXANOL
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1026481
SuperScent ID12178
Wikipedia ID3-Hexanol
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
alcohol
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
medicinal
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
alcoholic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
ether
  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).