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Showing Compound (±)-4-Phenyl-2-butanol (FDB008250)

Record Information
Version1.0
Creation date2010-04-08 22:07:59 UTC
Update date2018-05-28 18:54:31 UTC
Primary IDFDB008250
Secondary Accession Numbers
  • FDB008249
Chemical Information
FooDB Name(±)-4-Phenyl-2-butanol
Description4-Phenyl-2-butanol, also known as fema 2879, 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. Based on a literature review very few articles have been published on 4-Phenyl-2-butanol.
CAS Number2344-70-9
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
a-Methylbenzenepropanol, 9ciHMDB
FEMA 2879HMDB
4-PhenylbutanolHMDB
4-Phenyl-2-butanolMeSH
Predicted Properties
PropertyValueSource
Water Solubility1.84 g/LALOGPS
logP2.49ALOGPS
logP2.36ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)15.65ChemAxon
pKa (Strongest Basic)-2.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity46.65 m³·mol⁻¹ChemAxon
Polarizability17.78 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H14O
IUPAC name4-phenylbutan-2-ol
InChI IdentifierInChI=1S/C10H14O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3
InChI KeyGDWRKZLROIFUML-UHFFFAOYSA-N
Isomeric SMILESCC(O)CCC1=CC=CC=C1
Average Molecular Weight150.2176
Monoisotopic Molecular Weight150.10446507
Classification
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

Source:

Biological location:

Role

Industrial application:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 79.96%; H 9.39%; O 10.65%DFC
Melting PointNot Available
Boiling PointBp 238°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd16.54 0.99DFC
Refractive Indexn16.5D 1.5170DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS4-Phenyl-2-butanol, non-derivatized, GC-MS Spectrumsplash10-00kf-9600000000-1f41f661aea293fbf718Spectrum
GC-MS4-Phenyl-2-butanol, non-derivatized, GC-MS Spectrumsplash10-00kf-9600000000-1f41f661aea293fbf718Spectrum
Predicted GC-MS4-Phenyl-2-butanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9300000000-9d0efa0388c40f01255aSpectrum
Predicted GC-MS4-Phenyl-2-butanol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0596-9210000000-9ff084c29cc8e1f04d8dSpectrum
Predicted GC-MS4-Phenyl-2-butanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS4-Phenyl-2-butanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-a5ebc3cc91f8233d687c2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-4900000000-dbf038c5860f5857eff12016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9300000000-ea3f19ced56aa7d2a78b2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-89316e615709531c85922016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000t-0900000000-cae4eb03cfff6de154ce2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a5c-9800000000-4d9decff5c9596e2bcd02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-83388270479cb8ac44c82021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-5900000000-df5072ae9c316edf0cb62021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002f-9000000000-036c36d1847cd31c3a132021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0536-9700000000-07af252aa337eaee507c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6u-9500000000-66075bd2541e431a4b602021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9100000000-114285a65892da3efa6a2021-09-22View Spectrum
NMRNot Available
ChemSpider ID55241
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID61302
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31613
CRC / DFC (Dictionary of Food Compounds) IDDDZ24-E:DDZ28-I
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
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference