Showing metabocard for Propyl alcohol (BMDB0000820)

IdentificationTaxonomyPhysical propertiesSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:37:05 UTC
Update Date2020-06-04 19:55:31 UTC
MCDB ID BMDB0000820
Secondary Accession Numbers
  • BMDB00820
Metabolite Identification
Common NamePropyl alcohol
Description1-Propanol, also known as N-propyl alcohol or ethylcarbinol, 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). Thus, 1-propanol is considered to be a fatty alcohol lipid molecule. 1-Propanol exists as a solid, very hydrophobic, practically insoluble (in water), and relatively neutral molecule. 1-Propanol exists in all living species, ranging from bacteria to humans. In cattle, 1-propanol is involved in the metabolic pathway called the sulfate/sulfite metabolism pathway. 1-Propanol has been found to be associated with several diseases known as ulcerative colitis, crohn's disease, irritable bowel syndrome, and nonalcoholic fatty liver disease; also 1-propanol has been linked to the inborn metabolic disorders including celiac disease.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
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 PropanolHMDB
Alcohol, propylHMDB
N PropanolHMDB
Propyl alcoholChEBI
Chemical FormulaC3H8O
Average Molecular Weight60.095
Monoisotopic Molecular Weight60.057514878
IUPAC Namepropan-1-ol
Traditional Namepropanol
CAS Registry Number71-23-8
SMILES
CCCO
InChI Identifier
InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3
InChI KeyBDERNNFJNOPAEC-UHFFFAOYSA-N
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
Experimental Properties
PropertyValueReference
Melting Point-126.1 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1000 mg/mLNot Available
LogP0.25HANSCH,C ET AL. (1995)
Predicted Properties
PropertyValueSource
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 FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9000000000-b16d56b3c4fc95e00c562017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9000000000-425940a0b79c32c50c902017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9000000000-6013791cdd19a27be85c2017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9000000000-b16d56b3c4fc95e00c562018-05-18View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9000000000-425940a0b79c32c50c902018-05-18View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9000000000-6013791cdd19a27be85c2018-05-18View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01u3-9000000000-a356816d910101b714f82016-09-22View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0100-9300000000-b1bb388b3a8da1a929132017-10-06View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-06View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-03di-9000000000-8e60a750ac016bf5f9f72012-07-24View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-03dl-9000000000-17658e49fed270452ed42012-07-24View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-03dl-9000000000-10c2ef6f2c375973e1a92012-07-24View Spectrum
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI RMU-6M) , Positivesplash10-001i-9000000000-b16d56b3c4fc95e00c562012-08-31View Spectrum
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positivesplash10-001i-9000000000-16b5a3548bcbe12e38bb2012-08-31View Spectrum
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI RMU-7M) , Positivesplash10-001i-9000000000-6013791cdd19a27be85c2012-08-31View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01ox-9000000000-06ef5e8e7805851d07372015-05-27View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-03159cae015c86b655e02015-05-27View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-db45d3e7d2ae1653f76e2015-05-27View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9000000000-9517aa42fced76eff1d22015-05-27View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-f78c10cac4b60ad419882015-05-27View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-fb6c8a2550ff427023d82015-05-27View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9000000000-28b1a4f33a69b25b3b122021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-f9165cc110614db9d9332021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9000000000-979f46be2c381869e59a2021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-5381c9dfee7dd1735ffd2021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-5381c9dfee7dd1735ffd2021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-2e1a81e7a0d31ddc562c2021-09-24View Spectrum
MSMass Spectrum (Electron Ionization)splash10-001i-9000000000-cdf3b05a292d7d658a6f2015-03-01View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, experimental)Not Available2012-12-04View Spectrum
1D NMR1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental)Not Available2015-03-01View Spectrum
1D NMR13C NMR Spectrum (1D, 15.09 MHz, CDCl3, experimental)Not Available2015-03-12View Spectrum
1D NMR1H NMR Spectrum (1D, D2O, experimental)Not Available2016-10-22View Spectrum
1D NMR13C NMR Spectrum (1D, D2O, experimental)Not Available2016-10-22View Spectrum
2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 500 MHz, H2O, experimental)Not Available2012-12-05View Spectrum
Concentrations
StatusValueReferenceDetails
Detected and Quantified10 +/- 7 mg/100g dry matter content
  • Brigitta Gaspardo...
 details
Detected and Quantified13 +/- 5.41 mg/100g dry matter content
  • Brigitta Gaspardo...
 details
HMDB IDHMDB0000820
DrugBank IDDB03175
Phenol Explorer Compound IDNot Available
FoodDB IDFDB031044
KNApSAcK IDNot Available
Chemspider ID1004
KEGG Compound IDC05979
BioCyc IDPROPANOL
BiGG IDNot Available
Wikipedia LinkPropan-1-ol
METLIN ID5783
PubChem Compound1031
PDB IDNot Available
ChEBI ID28831
References
Synthesis ReferenceIto, Kenji; Katao, Masaaki. Process for manufacturing propylene oxide and propyl alcohol. Jpn. Kokai Tokkyo Koho (2003), 4 pp.
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Brigitta Gaspardo, Giuseppe Procida, Saša Volarič, Sandy Sgorlon & Bruno Stefanon (2009). Brigitta Gaspardo et al. Determination of volatile fractions in raw milk and ripened cheese by means of GC-MS. Results of a survey performed in the marginal area between Italy and Slovenia. Italian Jounal of Animal Science Vol 8, 377-390, 2009. Italian Journal of Animal Science .