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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:44:28 UTC
Update Date2019-07-23 06:09:09 UTC
HMDB IDHMDB0031627
Secondary Accession Numbers
  • HMDB31627
Metabolite Identification
Common Name1-Phenyl-1-propanol
Description1-Phenyl-1-propanol, also known as a-ethylbenzyl alcohol or a-hydroxypropylbenzene, belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. 1-Phenyl-1-propanol is an extremely weak basic (essentially neutral) compound (based on its pKa). 1-Phenyl-1-propanol is a sweet, balsam, and floral tasting compound. Outside of the human body,.
Structure
Data?1563862149
Synonyms
ValueSource
a-Ethylbenzenemethanol, 9ciHMDB
a-Ethylbenzyl alcoholHMDB
a-HydroxypropylbenzeneHMDB
EjibilHMDB
EthylphenylcarbinolHMDB
FelicurHMDB
FEMA 2884HMDB
LivonalHMDB
Other proprietary namesHMDB
PhenycholonHMDB
SH 261HMDB
alpha-Ethylbenzyl alcoholHMDB
1-Phenyl-1-propanolMeSH
Chemical FormulaC9H12O
Average Molecular Weight136.191
Monoisotopic Molecular Weight136.088815006
IUPAC Name1-phenylpropan-1-ol
Traditional Name1-phenyl-1-propanol
CAS Registry Number93-54-9
SMILES
CCC(O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C9H12O/c1-2-9(10)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3
InChI KeyDYUQAZSOFZSPHD-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylpropanes
Direct ParentPhenylpropanes
Alternative Parents
Substituents
  • Phenylpropane
  • Secondary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic alcohol
  • Organooxygen compound
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

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 Solubility7.25 g/LALOGPS
logP2.03ALOGPS
logP2.14ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)14.49ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity41.82 m³·mol⁻¹ChemAxon
Polarizability15.79 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-056r-9600000000-e5e8f21c2cbdab274a98Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00b9-9800000000-9c2dc2c965faf7626928Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014r-0900000000-5b68768cf41e68e8b49fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014r-3900000000-825ff1c57bbf8e0fe8a5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00mo-9300000000-9c9fec39f403821f1562Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-c34ce11160ac3f5912e4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-2900000000-9df0cf2204dbe6176d1bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9300000000-601120ccc49a056d6b73Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB008267
KNApSAcK IDNot Available
Chemspider ID21105989
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7147
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.. .