3-ethoxy-1-propanol (YMDB01423)

Identification
YMDB IDYMDB01423
Name3-ethoxy-1-propanol
SpeciesSaccharomyces cerevisiae
StrainBrewer's yeast
Description3-ethoxy-1-propanol belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups. Based on a literature review a significant number of articles have been published on 3-ethoxy-1-propanol.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
  • 1-Propanol, 3-ethoxy-
  • 3-ethoxypropane-1-ol
  • 3-ethoxypropanol
  • Propanol, 3-ethoxy
  • Propylene glycol beta-monoethyl ether
  • Propylene glycol monoethyl ether, &beta
  • Propylene glycol monoethyl ether, beta
CAS number111-35-3
WeightAverage: 104.1476
Monoisotopic: 104.083729628
InChI KeyXHMWPVBQGARKQM-UHFFFAOYSA-N
InChIInChI=1S/C5H12O2/c1-2-7-5-3-4-6/h6H,2-5H2,1H3
IUPAC Name3-ethoxypropan-1-ol
Traditional IUPAC Name3-ethoxy-1-propanol
Chemical FormulaC5H12O2
SMILESCCOCCCO
Chemical Taxonomy
Description belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassEthers
Direct ParentDialkyl ethers
Alternative Parents
Substituents
  • Dialkyl ether
  • Hydrocarbon derivative
  • Primary alcohol
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physical Properties
StateSolid
Charge0
Melting point160.5 °C
Experimental Properties
PropertyValueReference
Water SolubilityNot AvailablePhysProp
LogPNot AvailablePhysProp
Predicted Properties
PropertyValueSource
Water Solubility204 g/LALOGPS
logP0.17ALOGPS
logP-0.15ChemAxon
logS0.29ALOGPS
pKa (Strongest Acidic)15.9ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.46 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity28.92 m³·mol⁻¹ChemAxon
Polarizability12.32 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
FruitFDB029637
SMPDB PathwaysNot Available
KEGG PathwaysNot Available
SMPDB ReactionsNot Available
KEGG ReactionsNot Available
Concentrations
Intracellular ConcentrationsNot Available
Extracellular ConcentrationsNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6r-9000000000-44c73d36456b2568f701JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4r-9600000000-47f3021f0afe7c4b9768JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4u-9100000000-5ae0cded03b91a7ad2faJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-bf662c76fd24ab266982JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-5900000000-8c619aae068ec27a906bJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fk9-9200000000-8e92d1d63235e92e6a0bJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-9000000000-4daa041debcf0a3ce78bJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052g-9000000000-cbaef0cb1cafb953ce07JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-8b49155fbd1aec790d9eJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052g-9000000000-2e7089286bb440af1ff3JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-034207b78ebdeebdcd6aJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0007-9000000000-23549dcf113ae8b35a10JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-8611e182cfc47ca7d8dfJSpectraViewer
References
References:
  • Antonelli, A., Castellari, L., Zambonelli, C., Carnacini, A. (1999). "Yeast influence on volatile composition of wines." J Agric Food Chem 47:1139-1144.10552428
  • 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:Not Available
External Links:
ResourceLink
CHEBI ID87489
HMDB IDHMDB0303834
Pubchem Compound ID8109
Kegg IDNot Available
ChemSpider ID7818
FOODB IDFDB029637
Wikipedia IDNot Available
BioCyc IDNot Available