n-propanol (PAMDB120157)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB120157
Identification
Name: n-propanol
Description:The parent member of the class of propan-1-ols that is propane in which a hydrogen of one of the methyl groups is replaced by a hydroxy group.
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • 1-Hydroxypropane
  • 1-Propanol
  • 1-propanol
  • ethyl carbinol
  • Ethylcarbinol
  • n-propan-1-ol
  • n-Propanol
  • N-PROPANOL
  • n-Propyl alcohol
  • n-Propylalkohol
  • Optal
  • Osmosol extra
  • Propan-1-ol
  • Propane-1-ol
  • Propanol
  • propanol-1
  • Propyl alcohol
  • UN 1274
Chemical Formula: C3H8O
Average Molecular Weight: 60.096
Monoisotopic Molecular Weight: 60.057514
InChI Key: BDERNNFJNOPAEC-UHFFFAOYSA-N
InChI:InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3
CAS number: 71-23-8
IUPAC Name:propan-1-ol
Traditional IUPAC Name: propanol
SMILES:CCCO
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as primary alcohols. These are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl).
Kingdom Organic compounds
Super ClassOrganic oxygen compounds
Class Organooxygen compounds
Sub ClassAlcohols and polyols
Direct Parent Primary alcohols
Alternative Parents
Substituents
  • Hydrocarbon derivative
  • Primary alcohol
  • Aliphatic acyclic compound
Molecular Framework Aliphatic acyclic compounds
External Descriptors
Physical Properties
State: Liquid
Charge:0
Melting point: -126.1 °C
Experimental Properties:
PropertyValueReference
Melting Point-126.1 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1000.0 mg/mLNot Available
LogP0.25HANSCH,C ET AL. (1995)
Predicted Properties
PropertyValueSource
Water Solubility391.0 mg/mLALOGPS
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 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity17.53 m3·mol-1ChemAxon
Polarizability7.23 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations: Not Available
Reactions:
n-propanol + NAD+ → Propanal + NADH + Hydrogen ion
Pathways:
Spectra
Spectra:
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSNot Available
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 Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
2D NMR[1H,13C] 2D NMR SpectrumNot Available
References
References:
  • Below H, Partecke I, Huebner NO, Bieber N, Nicolai T, Usche A, Assadian O, Below E, Kampf G, Parzefall W, Heidecke CD, Zuba D, Bessonneau V, Kohlmann T, Kramer A (2012)Dermal and pulmonary absorption of propan-1-ol and propan-2-ol from hand rubs. American journal of infection control 40, Pubmed: 21741120
  • Raducan A, Cantemir AR, Puiu M, Oancea D (2012)Kinetics of hydrogen peroxide decomposition by catalase: hydroxylic solvent effects. Bioprocess and biosystems engineering 35, Pubmed: 22565543
Synthesis Reference: Ito, 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)
External Links:
ResourceLink
HMDBHMDB00820
DRUGBANKDB03175
CHEMSPIDER1004
PUBCHEM1031
CHEBI28831
LIGAND-CPDC05979
CAS71-23-8