Record Information
Version1.0
Creation date2015-05-07 20:52:02 UTC
Update date2019-11-27 17:45:48 UTC
Primary IDFDB031044
Secondary Accession Numbers
  • FDB008280
Chemical Information
FooDB Namen-propanol
DescriptionPropyl alcohol, also known as propanol or ethylcarbinol, is a member of the class of compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl). Thus, propyl alcohol is considered to be a fatty alcohol lipid molecule. Propyl alcohol is soluble (in water) and an extremely weak acidic compound (based on its pKa). Propyl alcohol can be found in a number of food items such as cashew nut, chinese mustard, greenthread tea, and chayote, which makes propyl alcohol a potential biomarker for the consumption of these food products. Propyl alcohol can be found primarily in blood, feces, and saliva, as well as in human fibroblasts tissue. Propyl alcohol exists in all eukaryotes, ranging from yeast to humans. In humans, propyl alcohol is involved in the sulfate/sulfite metabolism. Propyl alcohol is also involved in sulfite oxidase deficiency, which is a metabolic disorder. 1-Propanol, n-propanol, or propan-1-ol : CH3CH2CH2OH, the most common meaning 2-Propanol, Isopropyl alcohol, isopropanol, or propan-2-ol : (CH3)2CHOH .
CAS Number71-23-8
Structure
Thumb
Synonyms
SynonymSource
1-HydroxypropaneChEBI
1-PropanolChEBI
Ethyl carbinolChEBI
EthylcarbinolChEBI
N-Propan-1-olChEBI
N-PropanolChEBI
N-Propyl alcoholChEBI
N-PropylalkoholChEBI
OptalChEBI
Osmosol extraChEBI
Propane-1-olChEBI
PropanolChEBI
Propanol-1ChEBI
UN 1274ChEBI
Propan-1-olKegg
1-Propyl alcoholHMDB
HydroxypropaneHMDB
PropanoleHMDB
PropanolenHMDB
Propylan-propyl alcoholHMDB
Propylic alcoholHMDB
1 PropanolMeSH, HMDB
Alcohol, propylMeSH, HMDB
N PropanolMeSH, HMDB
Propyl alcoholChEBI
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
Chemical FormulaC3H8O
IUPAC namepropan-1-ol
InChI IdentifierInChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3
InChI KeyBDERNNFJNOPAEC-UHFFFAOYSA-N
Isomeric SMILESCCCO
Average Molecular Weight60.095
Monoisotopic Molecular Weight60.057514878
Classification
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
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9000000000-b16d56b3c4fc95e00c56View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9000000000-425940a0b79c32c50c90View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9000000000-6013791cdd19a27be85cView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9000000000-b16d56b3c4fc95e00c56View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9000000000-425940a0b79c32c50c90View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9000000000-6013791cdd19a27be85cView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01u3-9000000000-a356816d910101b714f8View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0100-9300000000-b1bb388b3a8da1a92913View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-03di-9000000000-8e60a750ac016bf5f9f7View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-03dl-9000000000-17658e49fed270452ed4View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-03dl-9000000000-10c2ef6f2c375973e1a9View in MoNA
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI RMU-6M) , Positivesplash10-001i-9000000000-b16d56b3c4fc95e00c56View in MoNA
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positivesplash10-001i-9000000000-16b5a3548bcbe12e38bbView in MoNA
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI RMU-7M) , Positivesplash10-001i-9000000000-6013791cdd19a27be85cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01ox-9000000000-06ef5e8e7805851d0737View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-03159cae015c86b655e0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-db45d3e7d2ae1653f76eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9000000000-9517aa42fced76eff1d2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-f78c10cac4b60ad41988View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-fb6c8a2550ff427023d8View in MoNA
MSMass Spectrum (Electron Ionization)splash10-001i-9000000000-cdf3b05a292d7d658a6fView in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
2D NMR[1H,13C] 2D NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
alcohol
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
pungent
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference