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Identification
YMDB IDYMDB01759
NameN-Hexanal
SpeciesSaccharomyces cerevisiae
StrainBrewer's yeast
DescriptionHexanal, also known as caproaldehyde or hexylaldehyde, belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms. Thus, hexanal is considered to be a fatty aldehyde lipid molecule. Hexanal is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Hexanal exists in all eukaryotes, ranging from yeast to humans. Hexanal is a potentially toxic compound.
Structure
Thumb
Synonyms
  • (e)-2-Hexanal
  • (Z)-Hex-3-enal
  • Caproic aldehyde
  • Capronaldehyde
  • e-2-Hexanal
  • Hexaldehyde
  • Hexanaldehyde
  • N-Hexanal
  • Caproaldehyde
  • Hexylaldehyde
  • n-Caproaldehyde
  • n-Hexylaldehyde
  • 1-Hexanal
  • Aldehyde C-6
  • C6 Aldehyde
  • Hexan-1-al
  • Hexoic aldehyde
  • N-C5H11CHO
  • N-Caproic aldehyde
  • Hexanal
  • n-Capronaldehyde
CAS number66-25-1
WeightAverage: 100.1589
Monoisotopic: 100.088815006
InChI KeyJARKCYVAAOWBJS-UHFFFAOYSA-N
InChIInChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3
IUPAC Namehexanal
Traditional IUPAC Namehexanal
Chemical FormulaC6H12O
SMILESCCCCCC=O
Chemical Taxonomy
Description belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentMedium-chain aldehydes
Alternative Parents
Substituents
  • Medium-chain aldehyde
  • Alpha-hydrogen aldehyde
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physical Properties
StateLiquid
Charge0
Melting point-56 °C
Experimental Properties
PropertyValueReference
Water Solubility5.64 mg/mL at 30 oC [DAVIS,PL (1968)]PhysProp
LogP1.78 [HANSCH,C ET AL. (1995)]PhysProp
Predicted Properties
PropertyValueSource
Water Solubility4.49 g/LALOGPS
logP2.37ALOGPS
logP1.65ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)17.79ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity30.15 m³·mol⁻¹ChemAxon
Polarizability12.32 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular LocationsNot Available
Organoleptic Properties
Flavour/OdourSource
AldehydicFDB008068
FatFDB008068
FattyFDB008068
FreshFDB008068
FruityFDB008068
GrassFDB008068
GreenFDB008068
LeafyFDB008068
SweatyFDB008068
TallowFDB008068
SMPDB PathwaysNot Available
KEGG PathwaysNot Available
SMPDB ReactionsNot Available
KEGG ReactionsNot Available
Concentrations
Intracellular ConcentrationsNot Available
Extracellular ConcentrationsNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-65f52440a5d20229be6cJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-89f4d5edf8639a778ef4JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-98fd24ab2b6d3d9cf3cfJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-65f52440a5d20229be6cJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-89f4d5edf8639a778ef4JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-98fd24ab2b6d3d9cf3cfJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004l-9000000000-f6f6f2d2922256923f62JSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, N/A (Annotated)splash10-0089-9200000000-a864c6ae8f499374570fJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, N/A (Annotated)splash10-00lr-9000000000-c35aa664e0abaa7ff754JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, N/A (Annotated)splash10-00lr-9100000000-32a2d24a74c86ead890bJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI RMU-6M) , Positivesplash10-0006-9000000000-65f52440a5d20229be6cJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positivesplash10-052f-9000000000-13ae9f72ffb8573eac28JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI RMU-6M) , Positivesplash10-052f-9000000000-e06f68e7ce93f5ced938JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-4900000000-3680e8fedab54e7572cbJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ue9-9400000000-d3150dfd70fdee4bfc78JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-c161db43b692fc558533JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-16f962506c9316343166JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9000000000-1fd34894f517ecf1f19aJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-054aa18a9a05fa35cf01JSpectraViewer
MSMass Spectrum (Electron Ionization)splash10-052f-9000000000-72ae5d9e7cc61abeff7fJSpectraViewer | MoNA
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
2D NMR[1H,13C] 2D NMR SpectrumNot AvailableJSpectraViewer
References
References:Not Available
Synthesis Reference:Not Available
External Links:
ResourceLink
CHEBI ID17998
HMDB IDHMDB05994
Pubchem Compound ID6184
Kegg IDC02373
ChemSpider ID5949
FOODB IDFDB008068
Wikipedia IDHexanal
BioCyc IDNot Available