Record Information
Version1.0
Creation date2010-04-08 22:06:20 UTC
Update date2019-11-26 03:00:09 UTC
Primary IDFDB004659
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCyclopentanol
DescriptionCyclopentanol, also known as cyclopentyl alcohol or hydroxycyclopentane, is a member of the class of compounds known as cyclopentanols. Cyclopentanols are compounds containing a cyclopentane ring that carries an alcohol group. Cyclopentanol is soluble (in water) and an extremely weak acidic compound (based on its pKa). Cyclopentanol can be found in a number of food items such as walnut, cashew nut, cauliflower, and linden, which makes cyclopentanol a potential biomarker for the consumption of these food products.
CAS Number96-41-3
Structure
Thumb
Synonyms
SynonymSource
Cyclopentyl alcoholChEBI
HydroxycyclopentaneChEBI
Cyclopentanol [UN2244] [Flammable liquid]biospider
Predicted Properties
PropertyValueSource
Water Solubility78.5 g/LALOGPS
logP0.76ALOGPS
logP0.84ChemAxon
logS-0.04ALOGPS
pKa (Strongest Acidic)17.95ChemAxon
pKa (Strongest Basic)-1.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity24.67 m³·mol⁻¹ChemAxon
Polarizability10.07 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC5H10O
IUPAC namecyclopentanol
InChI IdentifierInChI=1S/C5H10O/c6-5-3-1-2-4-5/h5-6H,1-4H2
InChI KeyXCIXKGXIYUWCLL-UHFFFAOYSA-N
Isomeric SMILESOC1CCCC1
Average Molecular Weight86.1323
Monoisotopic Molecular Weight86.073164942
Classification
Description Belongs to the class of organic compounds known as cyclopentanols. Cyclopentanols are compounds containing a cyclopentane ring that carries an alcohol group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentCyclopentanols
Alternative Parents
Substituents
  • Cyclopentanol
  • Cyclic alcohol
  • Hydrocarbon derivative
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateliquid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting Point-19 oC
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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSCyclopentanol, TMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014r-9000000000-7ba7870aec86994d2815Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014r-9000000000-d6ba57d2adba589d97ebSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014l-9000000000-c344792850a8e654eec9Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-0c197ad9e8e761effcd2Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9000000000-bf9e07cf2b1811509ff8Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052u-9000000000-bb7b685f2854f6871b11Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-9000000000-8e4c0ecd8363627c51dbSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kf-9000000000-c0838ae20e30cce79919Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9000000000-d45ed9789f0b9dc5e7ffSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-2091e44a102d8284a813Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014r-9000000000-bf93438ac1b77f7faf21Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ap0-9000000000-47490602fb4a891575dfSpectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDC02020
Pubchem Compound ID7298
Pubchem Substance IDNot Available
ChEBI ID16133
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDCYCLOPENTANOL
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
FlavoursNot Available
Files
MSDSNot Available
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).