Record Information
Version1.0
Creation date2010-04-08 22:09:29 UTC
Update date2019-11-27 17:17:50 UTC
Primary IDFDB011151
Secondary Accession Numbers
  • FDB008231
Chemical Information
FooDB Namexi-2-Pentanol
Description2-Pentanol, also known as t-amyl alcohol or (+/-)-2-pentanol, belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). 2-Pentanol is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Pentanol has been detected, but not quantified in, a few different foods, such as alcoholic beverages, fruits, and milk and milk products. This could make 2-pentanol a potential biomarker for the consumption of these foods.
CAS Number6032-29-7
Structure
Thumb
Synonyms
SynonymSource
(+/-)-2-pentanolChEBI
1-Methyl-1-butanolChEBI
1-MethylbutanolChEBI
2-HydroxypentaneChEBI
2-Pentyl alcoholChEBI
alpha-MethylbutanolChEBI
Methyl propyl carbinolChEBI
MethylpropylcarbinolChEBI
N-C3H7CH(OH)CH3ChEBI
Pentanol-2ChEBI
Sec-amyl alcoholChEBI
Sec-N-amyl alcoholChEBI
Sec-pentanolChEBI
Sec-pentyl alcoholChEBI
a-MethylbutanolGenerator
Α-methylbutanolGenerator
(R)-(-)-2-PentanolHMDB
(S)-(+)-2-PentanolHMDB
FEMA 3316HMDB
Isoamyl alcohol (primary/secondaryHMDB
Isoamyl alcohol, secondaryHMDB
Methyl butanolHMDB
Methyl-butanolHMDB
Methylbutan-1-olHMDB
Pentan-2-olHMDB
Potassium t-amylateHMDB
t-Amyl alcoholHMDB
Tert-amyl alcoholHMDB
2-Methyl-2-butanolHMDB
Predicted Properties
PropertyValueSource
Water Solubility59.7 g/LALOGPS
logP1.18ALOGPS
logP1.22ChemAxon
logS-0.17ALOGPS
pKa (Strongest Acidic)17.8ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity26.55 m³·mol⁻¹ChemAxon
Polarizability11.02 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC5H12O
IUPAC namepentan-2-ol
InChI IdentifierInChI=1S/C5H12O/c1-3-4-5(2)6/h5-6H,3-4H2,1-2H3
InChI KeyJYVLIDXNZAXMDK-UHFFFAOYSA-N
Isomeric SMILESCCCC(C)O
Average Molecular Weight88.1482
Monoisotopic Molecular Weight88.088815006
Classification
Description belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentSecondary alcohols
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 68.13%; H 13.72%; O 18.15%DFC
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)splash10-0a4i-9000000000-19815e3dcbfcbbccaa40View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0002-9000000000-ee11af6c4a561b5c9bbdView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052e-9000000000-f0deb638d3edc45dc66aView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0002-9000000000-0ae80db19f0a4f6f52a0View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9000000000-19815e3dcbfcbbccaa40View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0002-9000000000-ee11af6c4a561b5c9bbdView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052e-9000000000-f0deb638d3edc45dc66aView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0002-9000000000-0ae80db19f0a4f6f52a0View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00bd-9000000000-a3bfc45a4f28beaf892aView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00fs-9300000000-baaea12ff9e62ed7bf43View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-9000000000-cc4515b70c83fa4565c7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9000000000-df91948909c8c4143cb8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dl-9000000000-ea6d1efc64a3bd41a96dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-b0aeeb1eafd7d5f3272cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kr-9000000000-bb0d405de9c11645e924View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00r6-9000000000-2de1088b9048aeb662d9View in MoNA
MSMass Spectrum (Electron Ionization)splash10-0002-9000000000-2b92c1ebfce84d9a189eView in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID21011
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID22386
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31599
CRC / DFC (Dictionary of Food Compounds) IDDDT85-T:GBO71-G
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
green
  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
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference