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Showing Compound xi-2-Pentanol (FDB011151)

Record Information
Version1.0
Creation date2010-04-08 22:09:29 UTC
Update date2019-11-26 03:04:37 UTC
Primary IDFDB011151
Secondary Accession Numbers
  • FDB008231
Chemical Information
FooDB Namexi-2-Pentanol
Description2-Pentanol, also known as 1-methylbutanol or 2-hydroxypentane, 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 a green tasting compound. 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. Based on a literature review a significant number of articles have been published on 2-Pentanol.
CAS Number6032-29-7
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
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 Parents
Substituents
  • Secondary alcohol
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-0002-9000000000-2b92c1ebfce84d9a189e2015-03-01View Spectrum
GC-MS2-Pentanol, non-derivatized, GC-MS Spectrumsplash10-0a4i-9000000000-19815e3dcbfcbbccaa40Spectrum
GC-MS2-Pentanol, non-derivatized, GC-MS Spectrumsplash10-0002-9000000000-ee11af6c4a561b5c9bbdSpectrum
GC-MS2-Pentanol, non-derivatized, GC-MS Spectrumsplash10-052e-9000000000-f0deb638d3edc45dc66aSpectrum
GC-MS2-Pentanol, non-derivatized, GC-MS Spectrumsplash10-0002-9000000000-0ae80db19f0a4f6f52a0Spectrum
GC-MS2-Pentanol, non-derivatized, GC-MS Spectrumsplash10-0a4i-9000000000-19815e3dcbfcbbccaa40Spectrum
GC-MS2-Pentanol, non-derivatized, GC-MS Spectrumsplash10-0002-9000000000-ee11af6c4a561b5c9bbdSpectrum
GC-MS2-Pentanol, non-derivatized, GC-MS Spectrumsplash10-052e-9000000000-f0deb638d3edc45dc66aSpectrum
GC-MS2-Pentanol, non-derivatized, GC-MS Spectrumsplash10-0002-9000000000-0ae80db19f0a4f6f52a0Spectrum
Predicted GC-MS2-Pentanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00bd-9000000000-a3bfc45a4f28beaf892aSpectrum
Predicted GC-MS2-Pentanol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00fs-9300000000-baaea12ff9e62ed7bf43Spectrum
Predicted GC-MS2-Pentanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-9000000000-cc4515b70c83fa4565c72016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9000000000-df91948909c8c4143cb82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dl-9000000000-ea6d1efc64a3bd41a96d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-b0aeeb1eafd7d5f3272c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kr-9000000000-bb0d405de9c11645e9242016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00r6-9000000000-2de1088b9048aeb662d92016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-dd8f1f11d4928285c04e2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9000000000-f1a24274609e9756e7f52021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9000000000-12883dab736685ea1ad22021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-006x-9000000000-cf94ca13278156b9ade02021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-f09a556f6ed79c51a8332021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-bf2500ef794fea0a76ad2021-09-23View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Spectrum
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
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference