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Identification
YMDB IDYMDB00824
NameOctanal
SpeciesSaccharomyces cerevisiae
StrainBaker's yeast
DescriptionOctanal, also known as 1-caprylaldehyde or aldehyde C-8, 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, octanal is considered to be a fatty aldehyde lipid molecule. Octanal is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Octanal exists in all eukaryotes, ranging from yeast to humans.
Structure
Thumb
Synonyms
  • 1-Caprylaldehyde
  • 1-Octaldehyde
  • 1-Octanal
  • 1-Octylaldehyde
  • Aldehyde C-8
  • Aldehyde C8
  • Antifoam-LF
  • C-8 Aldehyde
  • Caprylaldehyd
  • Caprylaldehyde
  • Caprylic aldehyde
  • Kaprylaldehyd
  • n-Caprylaldehyde
  • n-Octaldehyde
  • n-Octanal
  • N-Octyl aldehyde
  • n-Octylal
  • Octaldehyde
  • octan-1-al
  • Octanaldehyde
  • Octanoic aldehyde
  • Octylaldehyd
  • Octylaldehyde
  • Oktanal
  • Oktylaldehyd
  • Octanal
CAS number124-13-0
WeightAverage: 128.212
Monoisotopic: 128.120115134
InChI KeyNUJGJRNETVAIRJ-UHFFFAOYSA-N
InChIInChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3
IUPAC Nameoctanal
Traditional IUPAC Nameoctanal
Chemical FormulaC8H16O
SMILES[H]C(=O)CCCCCCC
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-23 °C
Experimental Properties
PropertyValueReference
Water Solubility0.56 mg/mL at 25 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]PhysProp
LogPNot AvailablePhysProp
Predicted Properties
PropertyValueSource
Water Solubility0.29 g/LALOGPS
logP3.19ALOGPS
logP2.54ChemAxon
logS-2.6ALOGPS
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 Count6ChemAxon
Refractivity39.35 m³·mol⁻¹ChemAxon
Polarizability16.45 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
AldehydicFDB003339
CitrusFDB003339
FatFDB003339
FattyFDB003339
GreenFDB003339
LemonFDB003339
Orange peelFDB003339
SoapFDB003339
WaxyFDB003339
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)splash10-052f-9000000000-fe177a98511039e9f7a6JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-5116ccc02f51ccb0e86aJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-b395bc62397f2d3ead7dJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000x-9000000000-70ec440a61fb95915131JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-000i-9200000000-f67b980d2d2a991b2179JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-000i-9300000000-2f4aa9d5b7cd47e5d002JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0udi-4970000000-957d3c05049cd98e4df4JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-fe177a98511039e9f7a6JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-5116ccc02f51ccb0e86aJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-b395bc62397f2d3ead7dJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000x-9000000000-70ec440a61fb95915131JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-000i-9200000000-f67b980d2d2a991b2179JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-000i-9300000000-2f4aa9d5b7cd47e5d002JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0udi-4970000000-957d3c05049cd98e4df4JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0adl-9000000000-e3eb771931f18e535c7bJSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI RMU-6M) , Positivesplash10-052f-9000000000-afbedb8b18342773ec25JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positivesplash10-052f-9000000000-5116ccc02f51ccb0e86aJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - EI-B (HP 5970) , Positivesplash10-052f-9000000000-e20fdcbb6710ee07f303JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI RMU-6M) , Positivesplash10-000x-9000000000-70ec440a61fb95915131JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-1900000000-e4de633fb7345cb25ac3JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01t9-9600000000-ffa4810bd6f0997adbe2JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-0663d075e83465e0b94aJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-54dee15774147b509eeeJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-3900000000-0c41e22b27b06ecc562dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-7cb58e4c39970a374f81JSpectraViewer
MSMass Spectrum (Electron Ionization)splash10-052f-9000000000-23d54ae7b45c372a7325JSpectraViewer | MoNA
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
2D NMR[1H,13C] 2D NMR SpectrumNot AvailableJSpectraViewer
References
References:
  • Scheer, M., Grote, A., Chang, A., Schomburg, I., Munaretto, C., Rother, M., Sohngen, C., Stelzer, M., Thiele, J., Schomburg, D. (2011). "BRENDA, the enzyme information system in 2011." Nucleic Acids Res 39:D670-D676.21062828
  • Roche, B., Azoulay, E. (1969). "[Regulation of the alcohol dehydrogenases Saccharomyces cerevisiae]." Eur J Biochem 8:426-434.4308448
Synthesis Reference:Yokoyama, Toshiharu; Matsuyama, Naoko; Maki, Takao. Preparation of aldehydes. Jpn. Kokai Tokkyo Koho (1992), 6 pp.
External Links:
ResourceLink
CHEBI ID17935
HMDB IDHMDB01140
Pubchem Compound ID454
Kegg IDC01545
ChemSpider ID441
FOODB IDFDB003339
WikipediaOctanal
BioCyc IDCPD-371