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Identification
YMDB IDYMDB00826
Namedecan-1-ol
SpeciesSaccharomyces cerevisiae
StrainBaker's yeast
DescriptionDecyl alcohol, also known as 1-decanol or royaltac, belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Thus, decyl alcohol is considered to be a fatty alcohol lipid molecule. Decyl alcohol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Thumb
Synonyms
  • 1-Decanol
  • Antak
  • Capric alcohol
  • Caprinic alcohol
  • Decanol
  • Decyl alcohol
  • Decyl n- alcohol
  • Decyl, n- alcohol
  • Decylic alcohol
  • n-Decan-1-ol
  • N-decanol
  • N-decatyl alcohol
  • N-decyl alcohol
  • Nonyl acarbinol
  • Nonylcarbinol
  • Panorama
  • Paranol
  • Primary decyl alcohol
  • 1-Decanol (acd/name 4.0)
  • Agent 504
  • Alcohol C-10
  • Alcohol C10
  • Alfol 10
  • Decan-1-ol
  • Decanol-(1)
  • Epal 10
  • Lorol C10
  • Royaltac
  • Royaltac m-2
  • Royaltac-85
  • N-Decyl alcohol, titanium salt
  • N-Decyl alcohol, sodium salt
  • N-Decyl alcohol, aluminum salt
  • N-Decyl alcohol, magnesium salt
CAS number112-30-1
WeightAverage: 158.2811
Monoisotopic: 158.167065326
InChI KeyMWKFXSUHUHTGQN-UHFFFAOYSA-N
InChIInChI=1S/C10H22O/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H3
IUPAC Namedecan-1-ol
Traditional IUPAC Namedecanol
Chemical FormulaC10H22O
SMILESCCCCCCCCCCO
Chemical Taxonomy
Description belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohols
Direct ParentFatty alcohols
Alternative Parents
Substituents
  • Fatty alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physical Properties
StateLiquid
Charge0
Melting point6.9 °C
Experimental Properties
PropertyValueReference
Water Solubility0.037 mg/mL at 25 oC [BARTON,AFM (1984)]PhysProp
LogP4.57 [HANSCH,C ET AL. (1995)]PhysProp
Predicted Properties
PropertyValueSource
Water Solubility0.049 g/LALOGPS
logP4.24ALOGPS
logP3.47ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)16.84ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity49.74 m³·mol⁻¹ChemAxon
Polarizability21.63 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
CleanFDB012351
FatFDB012351
FattyFDB012351
FloralFDB012351
OrangeFDB012351
RoseFDB012351
SweetFDB012351
WateryFDB012351
WaxyFDB012351
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 - GC-MS (1 TMS)splash10-014i-9550000000-f65b23bed3c7332ceee0JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9000000000-977ade63abeaf44185e1JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0006-4900000000-330dbcd21a1b1614fd5cJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9000000000-9be0ff3e4ab1ad4e0e73JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9000000000-c952708ac925d4cc26eeJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-014i-9550000000-f65b23bed3c7332ceee0JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0079-9300000000-4f25974761a05f07fb5bJSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9300000000-a0ff161ecca9705cccf8JSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-014i-0900000000-22d5c1bf7e2f98f12a5dJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-066r-1900000000-2a2cfd23706a05662734JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-0aor-1900000000-b5a1bff81d20fca506faJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI RMU-7M) , Positivesplash10-0a4l-9000000000-94ae00dedd4b2c0e1470JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - CI-B (HITACHI M-80) , Positivesplash10-0006-4900000000-46512c8da212f02c4520JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positivesplash10-0a4l-9000000000-30ef9f97c51d859228deJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI RMU-6M) , Positivesplash10-0a4l-9000000000-809358e8e81b71b6637cJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052f-0900000000-1d90a5292f22c4b6647fJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-5900000000-87aff9ba820066d5eecdJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9100000000-bfa5e6b3603e54d852e6JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-8715d4ce9ae4d38e61faJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-1900000000-525584847451aad5b720JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002p-9500000000-716f14aed4e58223fa3aJSpectraViewer
MSMass Spectrum (Electron Ionization)splash10-0a5c-9000000000-272f50a180ec299d0ec7JSpectraViewer | MoNA
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C 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
Synthesis Reference:Not Available
External Links:
ResourceLink
CHEBI ID28903
HMDB IDHMDB11624
Pubchem Compound ID957
Kegg IDC01633
ChemSpider ID7882
FOODB IDFDB012351
WikipediaDecanol
BioCyc IDCPD-7867