Survey with prize
Record Information
Version1.0
Creation date2010-04-08 22:08:00 UTC
Update date2020-09-17 15:35:54 UTC
Primary IDFDB008280
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1-Propanol
DescriptionPropanol, 1-propanol or propyl alcohol, also known as 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). Propyl alcohol is a colorless liquid that has a mild, alcohol-like odor. It is miscible in water. 1-propanol is an isomer of 2-propanol. Propyl alcohol exists in all eukaryotes, ranging from yeast to plants to humans. It is formed naturally in small amounts during many fermentation processes. For instance, 1-propanol is a major constituent of fusel oil, a by-product formed from certain amino acids when potatoes or grains are fermented to produce ethanol. Propyl alcohol can be found in small amounts in a number of food items such as cashew nuts, chinese mustard, greenthread tea, and chayote. In humans, propyl alcohol can be found primarily in blood, feces, and saliva, as well as in human fibroblasts tissue. Industrially propyl alcohol is used as a solvent in the pharmaceutical industry, mainly for resins and cellulose esters. 1-propanol exhibits low acute toxicity via dermal, inhalation, and oral routes of exposure; it is not very irritating to the skin and dermal absorption is expected to be slow. 1-propanol is readily metabolized by alcohol dehydrogenase to propionic acid, and has no evidence of carcinogenicity or mutagenicity. 1-propanol has a high octane number and it is suitable for engine fuel usage.
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 PropanolHMDB
Alcohol, propylHMDB
N PropanolHMDB
Propyl alcoholChEBI
1-Proponolbiospider
Albacolbiospider
Alcool propilicobiospider
Alcool propyliquebiospider
FEMA 2928db_source
N propanolbiospider
n-C3H7OHbiospider
n-Propan-1-olbiospider
N-propanolbiospider
N-propyl alcoholbiospider
N-propyl alkoholbiospider
N-propyl alkohol (german)biospider
N-propylalkoholbiospider
Pro-gas (gas disclaimed)biospider
Propanol [indefinite substitution]biospider
Propanol, 1-biospider
Propanole (german)biospider
Propanolibiospider
Propyl alcohol, normalbiospider
Propylalcoholbiospider
Propylowy alkoholbiospider
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
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
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 59.96%; H 13.42%; O 26.62%DFC
Melting PointMp -127°DFC
Boiling PointBp 97.4°DFC
Experimental Water Solubility1000 mg/mL at 25 oCRIDDICK,JA et al. (1986)
Experimental logP0.25HANSCH,C ET AL. (1995)
Experimental pKapKa 16.1 (25°)DFC
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd254 0.8DFC
Refractive Indexn20D 1.3850DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-001i-9000000000-cdf3b05a292d7d658a6fSpectrum
GC-MS1-Propanol, non-derivatized, GC-MS Spectrumsplash10-001i-9000000000-b16d56b3c4fc95e00c56Spectrum
GC-MS1-Propanol, non-derivatized, GC-MS Spectrumsplash10-001i-9000000000-425940a0b79c32c50c90Spectrum
GC-MS1-Propanol, non-derivatized, GC-MS Spectrumsplash10-001i-9000000000-6013791cdd19a27be85cSpectrum
GC-MS1-Propanol, non-derivatized, GC-MS Spectrumsplash10-001i-9000000000-b16d56b3c4fc95e00c56Spectrum
GC-MS1-Propanol, non-derivatized, GC-MS Spectrumsplash10-001i-9000000000-425940a0b79c32c50c90Spectrum
GC-MS1-Propanol, non-derivatized, GC-MS Spectrumsplash10-001i-9000000000-6013791cdd19a27be85cSpectrum
Predicted GC-MS1-Propanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01u3-9000000000-a356816d910101b714f8Spectrum
Predicted GC-MS1-Propanol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0100-9300000000-b1bb388b3a8da1a92913Spectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-03di-9000000000-8e60a750ac016bf5f9f7Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-03dl-9000000000-17658e49fed270452ed4Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-03dl-9000000000-10c2ef6f2c375973e1a9Spectrum
MS/MSLC-MS/MS Spectrum - EI-B (HITACHI RMU-6M) , Positivesplash10-001i-9000000000-b16d56b3c4fc95e00c56Spectrum
MS/MSLC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positivesplash10-001i-9000000000-16b5a3548bcbe12e38bbSpectrum
MS/MSLC-MS/MS Spectrum - EI-B (HITACHI RMU-7M) , Positivesplash10-001i-9000000000-6013791cdd19a27be85cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01ox-9000000000-06ef5e8e7805851d0737Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-03159cae015c86b655e0Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-db45d3e7d2ae1653f76eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9000000000-9517aa42fced76eff1d2Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-f78c10cac4b60ad41988Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-fb6c8a2550ff427023d8Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
2D NMR[1H,13C] 2D NMR SpectrumSpectrum
ChemSpider ID1004
ChEMBL IDCHEMBL14687
KEGG Compound IDC05979
Pubchem Compound ID1031
Pubchem Substance IDNot Available
ChEBI ID28831
Phenol-Explorer IDNot Available
DrugBank IDDB03175
HMDB IDHMDB00820
CRC / DFC (Dictionary of Food Compounds) IDDFP00-K:DFP00-K
EAFUS ID3190
Dr. Duke IDN-PROPANOL|PROPANOL|PROPYL-ALCOHOL|PROPAN-1-OL
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDPOL
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID71-23-8
GoodScent IDrw1009211
SuperScent ID1031
Wikipedia IDPropyl alcohol
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
Enzymes
NameGene NameUniProt ID
Serum paraoxonase/lactonase 3PON3Q15166
Serum paraoxonase/arylesterase 1PON1P27169
Serum paraoxonase/arylesterase 2PON2Q15165
Lysosomal acid phosphataseACP2P11117
Sulfotransferase family cytosolic 2B member 1SULT2B1O00204
Alcohol dehydrogenase [NADP(+)]AKR1A1P14550
Beta-glucuronidaseGUSBP08236
Plasma alpha-L-fucosidaseFUCA2Q9BTY2
Lecithin retinol acyltransferaseLRATO95237
Nuclear receptor subfamily 1 group I member 3NR1I3Q14994
Fatty acyl-CoA reductase 2FAR2Q96K12
Acyl-CoA wax alcohol acyltransferase 2AWAT2Q6E213
Testicular acid phosphataseACPTQ9BZG2
Carboxylesterase 5ACES5AQ6NT32
Acid phosphatase-like protein 2ACPL2Q8TE99
Synaptic vesicle membrane protein VAT-1 homolog-likeVAT1LQ9HCJ6
Quinone oxidoreductase PIG3TP53I3Q53FA7
Synaptic vesicle membrane protein VAT-1 homologVAT1Q99536
Lysozyme CLYZP61626
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
  2. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
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
peanut
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
alcoholic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fermented
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fusel
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
musty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).