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Identification
YMDB IDYMDB01395
Name1-propanol
SpeciesSaccharomyces cerevisiae
StrainBrewer's yeast
Description1-Propanol is a primary alcohol with the molecular formula of C3H8O, and a structural formula of CH3CH2CH2OH. It is also known as propan-1-ol, 1-propyl alcohol, n-propyl alcohol, n-propanol, or simply propanol. It is an isomer of isopropanol (2-propanol). It is used as a solvent in the pharmaceutical industry, and for resins and cellulose esters. It is formed naturally in small amounts during many fermentation processes. [Wikipedia]
Structure
Thumb
Synonyms
  • 1-Hydroxypropane
  • 1-Propanol
  • 1-Propyl alcohol
  • Alcool propilico
  • Alcool propylique
  • ethyl carbinol
  • Ethylcarbinol
  • Hydroxypropane
  • n-C3H7OH
  • n-Propan-1-ol
  • n-Propanol
  • n-Propyl alcohol
  • n-Propyl alkohol
  • n-Propylalkohol
  • Optal
  • Osmosol extra
  • Propan-1-ol
  • Propane-1-ol
  • Propanol
  • Propanol-1
  • Propanole
  • Propanolen
  • Propanoli
  • Propyl alcohol
  • Propylan-propyl alcohol
  • Propylic alcohol
  • Propylowy alkohol
  • UN 1274
  • 1 Propanol
  • Alcohol, propyl
  • N Propanol
CAS number71-23-8
WeightAverage: 60.095
Monoisotopic: 60.057514878
InChI KeyBDERNNFJNOPAEC-UHFFFAOYSA-N
InChIInChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3
IUPAC Namepropan-1-ol
Traditional IUPAC Namepropanol
Chemical FormulaC3H8O
SMILESCCCO
Chemical Taxonomy
Description belongs to the class of organic compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentPrimary alcohols
Alternative Parents
Substituents
  • Hydrocarbon derivative
  • Primary alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physical Properties
StateLiquid
Charge0
Melting point-126.1 °C
Experimental Properties
PropertyValueReference
Water Solubility1000 mg/mL at 25 oC [RIDDICK,JA et al. (1986)]PhysProp
LogP0.25 [HANSCH,C ET AL. (1995)]PhysProp
Predicted Properties
PropertyValueSource
Water Solubility391 g/LALOGPS
logP0.21ALOGPS
logP0.36ChemAxon
logS0.81ALOGPS
pKa (Strongest Acidic)16.85ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity17.53 m³·mol⁻¹ChemAxon
Polarizability7.23 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations
  • extracellular
Organoleptic Properties
Flavour/OdourSource
AlcoholFDB031044
AlcoholicFDB031044
FermentedFDB031044
FuselFDB031044
MustyFDB031044
PeanutFDB031044
PungentFDB031044
SMPDB PathwaysNot Available
KEGG Pathways
Glycerolipid metabolismec00561 Map00561
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)splash10-001i-9000000000-b16d56b3c4fc95e00c56JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9000000000-425940a0b79c32c50c90JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9000000000-6013791cdd19a27be85cJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9000000000-b16d56b3c4fc95e00c56JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9000000000-425940a0b79c32c50c90JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9000000000-6013791cdd19a27be85cJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01u3-9000000000-a356816d910101b714f8JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0100-9300000000-b1bb388b3a8da1a92913JSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-03di-9000000000-8e60a750ac016bf5f9f7JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-03dl-9000000000-17658e49fed270452ed4JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-03dl-9000000000-10c2ef6f2c375973e1a9JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI RMU-6M) , Positivesplash10-001i-9000000000-b16d56b3c4fc95e00c56JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positivesplash10-001i-9000000000-16b5a3548bcbe12e38bbJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI RMU-7M) , Positivesplash10-001i-9000000000-6013791cdd19a27be85cJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01ox-9000000000-06ef5e8e7805851d0737JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-03159cae015c86b655e0JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-db45d3e7d2ae1653f76eJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9000000000-9517aa42fced76eff1d2JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-f78c10cac4b60ad41988JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-fb6c8a2550ff427023d8JSpectraViewer
MSMass Spectrum (Electron Ionization)splash10-001i-9000000000-cdf3b05a292d7d658a6fJSpectraViewer | 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:
  • Patel, S., Shibamoto, T. (2002). "Effect of different strains of Saccharomyces cerevisiae on production of volatiles in Napa Gamay wine and Petite Sirah wine." J Agric Food Chem 50:5649-5653.12236692
Synthesis Reference:Ito, Kenji; Katao, Masaaki. Process for manufacturing propylene oxide and propyl alcohol. Jpn. Kokai Tokkyo Koho (2003), 4 pp.
External Links:
ResourceLink
CHEBI ID28831
HMDB IDHMDB00820
Pubchem Compound ID1031
Kegg IDC05979
ChemSpider ID1004
FOODB IDFDB031044
WikipediaPropan-1-ol
BioCyc IDPROPANOL