Record Information
Version1.0
Creation Date2016-10-03 18:40:54 UTC
Update Date2020-06-04 19:04:56 UTC
MCDB ID BMDB0013036
Secondary Accession Numbers
  • BMDB13036
Metabolite Identification
Common Name1-Pentanol
Description1-Pentanol, also known as butylcarbinol or 1-pentyl alcohol, 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-pentanol is considered to be a fatty alcohol lipid molecule. 1-Pentanol exists as a solid, very hydrophobic, practically insoluble (in water), and relatively neutral molecule. 1-Pentanol exists in all eukaryotes, ranging from yeast to humans.
Structure
Thumb
Synonyms
ValueSource
1-PentolChEBI
1-Pentyl alcoholChEBI
Alcool amyliqueChEBI
Amyl alcohol, normalChEBI
AmylalkoholChEBI
AmylolChEBI
ButylcarbinolChEBI
N-Amyl alcoholChEBI
N-AmylalkoholChEBI
N-ButylcarbinolChEBI
N-C5H11OHChEBI
N-Pentan-1-olChEBI
N-Pentyl alcoholChEBI
Pentanol-1ChEBI
Pentyl alcoholChEBI
PentylalkoholChEBI
Primary amyl alcoholChEBI
N-PentanolMeSH
N-Pentanol, 1-(13)C-labeled CPDMeSH
N-Pentanol, aluminum saltMeSH
N-Pentanol, barium saltMeSH
N-Pentanol, calcium saltMeSH
N-Pentanol, magnesium saltMeSH
N-Pentanol, potassium saltMeSH
N-Pentanol, sodium saltMeSH
N-Pentanol, titanium (4+) saltMeSH
Amyl alcoholHMDB
Amyl alcohol (natural)HMDB
Amyl alcohol normalHMDB
Butyl carbinolHMDB
C5 AlcoholHMDB
N-Pentyl-alcoholHMDB
Pentan-1-olHMDB
PentanolHMDB
PentanolsHMDB
PentasolHMDB
Pentyl-alcoholHMDB
Petan-1-olHMDB
Primary-N-amyl alcoholHMDB
1-PentanolChEBI
Chemical FormulaC5H12O
Average Molecular Weight88.1482
Monoisotopic Molecular Weight88.088815006
IUPAC Namepentan-1-ol
Traditional Nameamyl alcohol
CAS Registry Number71-41-0
SMILES
CCCCCO
InChI Identifier
InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3
InChI KeyAMQJEAYHLZJPGS-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-78.9 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility22 mg/mL at 25 °CNot Available
LogP1.51SANGSTER (1994)
Predicted Properties
PropertyValueSource
logP1.47ALOGPS
logP1.25ChemAxon
logS-0.37ALOGPS
pKa (Strongest Acidic)16.84ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity26.74 m³·mol⁻¹ChemAxon
Polarizability11.23 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)splash10-052f-9000000000-5244661275aa6b95b9a02017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-a8f61d2d09e6d85a0da62017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-26fa66c5f2883093c25e2017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-86ba80dfb4a247abdead2017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-5244661275aa6b95b9a02018-05-18View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-a8f61d2d09e6d85a0da62018-05-18View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-26fa66c5f2883093c25e2018-05-18View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-86ba80dfb4a247abdead2018-05-18View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6u-9000000000-e8d9380a14b5b0b3b4a92016-09-22View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9200000000-4c1b7248f90571b974e42017-10-06View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dr-9000000000-d22868bc6f5389bbac242016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9000000000-89f22f7ad4cabb8583c72016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0596-9000000000-9e10eda056754554eb682016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-8843f2a5c4b4e08e336b2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9000000000-96da06aaf672d71e1afa2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05mo-9000000000-cd983bb43429b412ca512016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-006x-9000000000-d8f4a9d417c875b7804b2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-c082770349cef99b1c3a2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-41140faafe096971edc42021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-dd8f1f11d4928285c04e2021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9000000000-67b78684fcf018bcef702021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9000000000-239572d6401270d7a1342021-09-23View Spectrum
MSMass Spectrum (Electron Ionization)splash10-052f-9000000000-c25069a0af8dacf4d39d2015-03-01View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)Not Available2015-03-01View Spectrum
1D NMR13C NMR Spectrum (1D, 15.09 MHz, CDCl3, experimental)Not Available2015-03-12View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Not Available2021-09-25View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Not Available2021-09-25View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not Available2021-09-25View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not Available2021-09-25View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)Not Available2021-09-25View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Not Available2021-09-25View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)Not Available2021-09-25View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Not Available2021-09-25View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)Not Available2021-09-25View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Not Available2021-09-25View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)Not Available2021-09-25View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Not Available2021-09-25View Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)Not Available2021-09-25View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Not Available2021-09-25View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)Not Available2021-09-25View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Not Available2021-09-25View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)Not Available2021-09-25View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Not Available2021-09-25View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)Not Available2021-09-25View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Not Available2021-09-25View Spectrum
Concentrations
StatusValueReferenceDetails
Detected and Quantified0.03 +/- 0.0111 uM details
Detected and Quantified0.01 +/- 0.00491 uM details
Detected and Quantified0.0033 +/- 0.00222 uM details
Detected and Quantified0.2 +/- 0.5 mg/100g dry matter content
  • Brigitta Gaspardo...
details
Detected and Quantified0.52 +/- 0.71 mg/100g dry matter content
  • Brigitta Gaspardo...
details
HMDB IDHMDB0013036
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB008230
KNApSAcK IDC00035784
Chemspider ID6040
KEGG Compound IDC16834
BioCyc IDPENTANOL
BiGG IDNot Available
Wikipedia Link1-Pentanol
METLIN IDNot Available
PubChem Compound6276
PDB IDPE9
ChEBI ID44884
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Toso B, Procida G, Stefanon B: Determination of volatile compounds in cows' milk using headspace GC-MS. J Dairy Res. 2002 Nov;69(4):569-77. [PubMed:12463694 ]
  2. 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 .