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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:44:06 UTC
Update Date2021-09-14 15:45:47 UTC
HMDB IDHMDB0031568
Secondary Accession Numbers
  • HMDB31568
Metabolite Identification
Common Name4-Methyl-1-phenyl-2-pentanol
Description4-Methyl-1-phenyl-2-pentanol, also known as alpha-isobutyl-phenethyl alcohol or iso-butyl benzyl carbinol, 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. 4-Methyl-1-phenyl-2-pentanol is an extremely weak basic (essentially neutral) compound (based on its pKa). 4-Methyl-1-phenyl-2-pentanol is a celery, creamy, and floral tasting compound. Outside of the human body,.
Structure
Data?1563862141
Synonyms
ValueSource
2-Methylpropyl benzyl carbinolHMDB
2-Pentanol, 4-methyl-1-phenylHMDB
4-Methyl-1-phenylpentan-2-olHMDB
a-(2-Methylpropyl)benzeneethanol, 9ciHMDB
alpha-(2-Methylpropyl)-benzeneethanolHMDB
alpha-(2-Methylpropyl)benzeneethanolHMDB
alpha-Isobutyl-phenethyl alcoholHMDB
alpha-Isobutylphenethyl alcoholHMDB
Benzylisoamyl alcoholHMDB
BenzylisobutylcarbinolHMDB
FEMA 2208HMDB
Iso-butyl benzyl carbinolHMDB
Isobutyl benzyl carbinolHMDB
IsobutylbenzylcarbinolHMDB
FEMA-2208HMDB
Chemical FormulaC12H18O
Average Molecular Weight178.2707
Monoisotopic Molecular Weight178.135765198
IUPAC Name4-methyl-1-phenylpentan-2-ol
Traditional Name4-methyl-1-phenylpentan-2-ol
CAS Registry Number7779-78-4
SMILES
CC(C)CC(O)CC1=CC=CC=C1
InChI Identifier
InChI=1S/C12H18O/c1-10(2)8-12(13)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3
InChI KeyIUADYGVMSDKSMB-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 Solubility0.24 g/LALOGPS
logP3.27ALOGPS
logP3.17ChemAxon
logS-2.9ALOGPS
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
Refractivity55.72 m³·mol⁻¹ChemAxon
Polarizability21.58 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra

GC-MS

Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-546988c3bfc7f11c1acb2017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-546988c3bfc7f11c1acb2018-05-18View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-a2c624314566da4ec3352017-09-01View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0006-9210000000-a587d383152e2323ae182017-10-06View Spectrum
MSMass Spectrum (Electron Ionization)splash10-0006-9100000000-a2c624314566da4ec3352021-09-05View Spectrum

LC-MS/MS

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03fr-1900000000-3d6cc4841c5d28f4ffae2016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-08i3-9700000000-79c6ff0971336fc382f12016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9100000000-053357e76d52d027f5232016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-1900000000-dd82739459bfac9f6bc72016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056r-4900000000-15cca02f980a168e8a4c2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9200000000-61af5e889ceefbe6504e2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9500000000-326b4194a7cac9c6756f2021-09-08View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9100000000-ae0c10862c07f29e36c82021-09-08View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9100000000-a965f1cf5a3d5c9321352021-09-08View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-1900000000-b022fa2f985c4c3e9ed52021-09-08View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9400000000-5ea194f8d1394c8310332021-09-08View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-5671d4c535a6553aaf0d2021-09-08View Spectrum
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 IDFDB008184
KNApSAcK IDNot Available
Chemspider ID56412
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound62661
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
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.. .