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Showing Compound (±)-2-Phenyl-1-propanol (FDB008270)

Record Information
Version1.0
Creation date2010-04-08 22:08:00 UTC
Update date2019-11-26 03:02:21 UTC
Primary IDFDB008270
Secondary Accession Numbers
  • FDB008269
Chemical Information
FooDB Name(±)-2-Phenyl-1-propanol
Description2-Phenyl-1-propanol, also known as b-hydroxycumene or fema 2732, 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. 2-Phenyl-1-propanol has been detected, but not quantified in, blackberries (Rubus) and evergreen blackberries (Rubus laciniatus). This could make 2-phenyl-1-propanol a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 2-Phenyl-1-propanol.
CAS Number1123-85-9
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
b-HydroxycumeneHMDB
b-Methylbenzeneethanol, 9ciHMDB
b-Methylphenethyl alcoholHMDB
FEMA 2732HMDB
Hydratropic alcoholHMDB
2-Phenylpropanol-1, (R)-isomerHMDB
2-Phenylpropanol-1HMDB
2-Phenylpropanol-1, (S)-isomerHMDB
Predicted Properties
PropertyValueSource
Water Solubility4.31 g/LALOGPS
logP2.06ALOGPS
logP1.86ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)15.39ChemAxon
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity42.1 m³·mol⁻¹ChemAxon
Polarizability15.69 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC9H12O
IUPAC name2-phenylpropan-1-ol
InChI IdentifierInChI=1S/C9H12O/c1-8(7-10)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3
InChI KeyRNDNSYIPLPAXAZ-UHFFFAOYSA-N
Isomeric SMILESCC(CO)C1=CC=CC=C1
Average Molecular Weight136.191
Monoisotopic Molecular Weight136.088815006
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
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 79.37%; H 8.88%; O 11.75%DFC
Melting PointNot Available
Boiling PointBp14 114° (Bp4 88°)DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd0 1.02DFC
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS2-Phenyl-1-propanol, non-derivatized, GC-MS Spectrumsplash10-0a4i-6900000000-96ed949de565de39d262Spectrum
GC-MS2-Phenyl-1-propanol, non-derivatized, GC-MS Spectrumsplash10-0a4i-7900000000-a5ffee397c5e0451b263Spectrum
GC-MS2-Phenyl-1-propanol, non-derivatized, GC-MS Spectrumsplash10-0a4i-6900000000-96ed949de565de39d262Spectrum
GC-MS2-Phenyl-1-propanol, non-derivatized, GC-MS Spectrumsplash10-0a4i-7900000000-a5ffee397c5e0451b263Spectrum
Predicted GC-MS2-Phenyl-1-propanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4i-5900000000-5c599bbc96ffd45c0951Spectrum
Predicted GC-MS2-Phenyl-1-propanol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-05fu-9600000000-24a98baa9f33ac4d8f26Spectrum
Predicted GC-MS2-Phenyl-1-propanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kr-0900000000-24597f4ce2417c4399a02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-2900000000-a4bd1ba8a4fd3480e80d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uxr-6900000000-98a5152c1240e82119cb2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-2cbb3401cf7d6738d3eb2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052r-1900000000-4d3b08e3596efd2e13d32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-9500000000-18bba49116d5112df9db2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-3900000000-617872569281050d092c2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00or-8900000000-bf7488c5b4eaa965096e2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-7dec20368e0604f26b5b2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4r-1900000000-d372d6a79fb24413a64f2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ar0-4900000000-144a053338c571a53dca2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00ou-9200000000-7af08c5dbc05f6dda1de2021-09-24View Spectrum
NMRNot Available
ChemSpider ID13657
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID14295
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31628
CRC / DFC (Dictionary of Food Compounds) IDDFJ65-D:DFJ69-H
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