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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:45:05 UTC
Update Date2019-07-23 06:09:22 UTC
HMDB IDHMDB0031731
Secondary Accession Numbers
  • HMDB31731
Metabolite Identification
Common Name3-Methyl-1-phenyl-3-pentanol
Description3-Methyl-1-phenyl-3-pentanol, also known as 1-phenyl-3-methyl-3-pentanol or a-ethyl-a-methylbenzenepropanol, 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. 3-Methyl-1-phenyl-3-pentanol is an extremely weak basic (essentially neutral) compound (based on its pKa). 3-Methyl-1-phenyl-3-pentanol is a sweet, anisic, and cayloxol tasting compound. Outside of the human body,.
Structure
Data?1563862162
Synonyms
ValueSource
a-Ethyl-a-methylbenzenepropanolHMDB
EthylmethylphenethylcarbinolHMDB
FEMA 2883HMDB
1-Phenyl-3-methyl-3-pentanolHMDB
Chemical FormulaC12H18O
Average Molecular Weight178.2707
Monoisotopic Molecular Weight178.135765198
IUPAC Name3-methyl-1-phenylpentan-3-ol
Traditional Name3-methyl-1-phenylpentan-3-ol
CAS Registry Number10415-87-9
SMILES
CCC(C)(O)CCC1=CC=CC=C1
InChI Identifier
InChI=1S/C12H18O/c1-3-12(2,13)10-9-11-7-5-4-6-8-11/h4-8,13H,3,9-10H2,1-2H3
InChI KeyAEJRTNBCFUOSEM-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
  • Tertiary 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 Solubility0.23 g/LALOGPS
logP3.45ALOGPS
logP3.16ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)15.06ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity55.81 m³·mol⁻¹ChemAxon
Polarizability21.63 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-006x-9400000000-d1d3d5961d99b1b39b86Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-006x-9400000000-d1d3d5961d99b1b39b86Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9200000000-92fe3afd252cb7649c49Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0076-9420000000-d1490a177ca88944c6c3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03fr-2900000000-e21e49a7a9e9dfd918a3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-06tf-9600000000-aec5d7c091c5ce0dd666Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9100000000-a6fc8a67d06ef2836151Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-6b18c0a186fa8aa9764cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056r-0900000000-afae7f68984e27fa50caSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0cnl-9400000000-e745a15b5a77725fd13cSpectrum
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 IDFDB008397
KNApSAcK IDNot Available
Chemspider ID55436
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61516
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH 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.. .