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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:44:27 UTC
Update Date2019-07-23 06:09:09 UTC
HMDB IDHMDB0031625
Secondary Accession Numbers
  • HMDB31625
Metabolite Identification
Common Name1-Phenyl-2-pentanol
Description1-Phenyl-2-pentanol, also known as benzylbutyl alcohol or benzylpropylcarbinol, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. 1-Phenyl-2-pentanol is an extremely weak basic (essentially neutral) compound (based on its pKa). 1-Phenyl-2-pentanol is a mild, sweet, and earthy tasting compound. Outside of the human body,.
Structure
Data?1563862149
Synonyms
ValueSource
2-Hydroxy-1-phenylpentaneHMDB
a-Propylbenzeneethanol, 9ciHMDB
a-Propylphenethyl alcoholHMDB
alpha-Propyl-benzeneethanolHMDB
alpha-Propyl-phenethyl alcoholHMDB
alpha-PropylbenzeneethanolHMDB
alpha-Propylphenethyl alcoholHMDB
Benzylbutyl alcoholHMDB
BenzylpropylcarbinolHMDB
DL-1-Phenylpentan-2-olHMDB
FEMA 2953HMDB
Chemical FormulaC11H16O
Average Molecular Weight164.2441
Monoisotopic Molecular Weight164.120115134
IUPAC Name1-phenylpentan-2-ol
Traditional Name1-phenylpentan-2-ol
CAS Registry Number705-73-7
SMILES
CCCC(O)CC1=CC=CC=C1
InChI Identifier
InChI=1S/C11H16O/c1-2-6-11(12)9-10-7-4-3-5-8-10/h3-5,7-8,11-12H,2,6,9H2,1H3
InChI KeyFCURFTSXOIATDW-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Secondary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Role

Industrial application:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.7 g/LALOGPS
logP2.91ALOGPS
logP2.88ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)15.15ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity51.17 m³·mol⁻¹ChemAxon
Polarizability19.79 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-386e678ef83b7221bed0Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-006x-9310000000-feaa089b5f38686b0fa3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kb-1900000000-b29ca806c60dd81e34a0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kg-9700000000-3467204a63a77183b082Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9100000000-98cc4bb80bb53cd9b66cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-57efd1a51f43de9be27dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-3900000000-06e2f914f1d5af3fbfeeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9300000000-be7c15bef65431f9b2f6Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008263
KNApSAcK IDNot Available
Chemspider ID55146
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61202
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .