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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:45:05 UTC
Update Date2021-10-13 06:17:57 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, 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 a sweet, anisic, and cayloxol tasting compound. Based on a literature review a significant number of articles have been published on 3-Methyl-1-phenyl-3-pentanol.
Structure
Data?1563862162
Synonyms
ValueSource
1-Phenyl-3-methyl-3-pentanolMeSH
a-Ethyl-a-methylbenzenepropanolHMDB
EthylmethylphenethylcarbinolHMDB
FEMA 2883HMDB
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

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point112.00 to 112.50 °C. @ 0.80 mm HgThe Good Scents Company Information System
Water Solubility0 slightlyThe Good Scents Company Information System
LogP3.052 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.23 g/LALOGPS
logP10(3.45) g/LALOGPS
logP10(3.16) g/LChemAxon
logS10(-2.9) g/LALOGPS
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
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+142.83931661259
DarkChem[M-H]-139.40931661259

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Methyl-1-phenyl-3-pentanol,1TMS,#1CCC(C)(CCC1=CC=CC=C1)O[Si](C)(C)C1510.9Semi standard non polarhttps://arxiv.org/abs/1905.12712
3-Methyl-1-phenyl-3-pentanol,1TBDMS,#1CCC(C)(CCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C1749.5Semi standard non polarhttps://arxiv.org/abs/1905.12712
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 3-Methyl-1-phenyl-3-pentanol EI-B (Non-derivatized)splash10-006x-9400000000-d1d3d5961d99b1b39b862017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3-Methyl-1-phenyl-3-pentanol EI-B (Non-derivatized)splash10-006x-9400000000-d1d3d5961d99b1b39b862018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methyl-1-phenyl-3-pentanol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9200000000-92fe3afd252cb7649c492017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methyl-1-phenyl-3-pentanol GC-MS (1 TMS) - 70eV, Positivesplash10-0076-9420000000-d1490a177ca88944c6c32017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methyl-1-phenyl-3-pentanol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methyl-1-phenyl-3-pentanol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-1-phenyl-3-pentanol 10V, Positive-QTOFsplash10-03fr-2900000000-e21e49a7a9e9dfd918a32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-1-phenyl-3-pentanol 20V, Positive-QTOFsplash10-06tf-9600000000-aec5d7c091c5ce0dd6662016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-1-phenyl-3-pentanol 40V, Positive-QTOFsplash10-0006-9100000000-a6fc8a67d06ef28361512016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-1-phenyl-3-pentanol 10V, Negative-QTOFsplash10-004i-0900000000-6b18c0a186fa8aa9764c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-1-phenyl-3-pentanol 20V, Negative-QTOFsplash10-056r-0900000000-afae7f68984e27fa50ca2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-1-phenyl-3-pentanol 40V, Negative-QTOFsplash10-0cnl-9400000000-e745a15b5a77725fd13c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-1-phenyl-3-pentanol 10V, Negative-QTOFsplash10-004i-0900000000-1c420c1b8167732abdd02021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-1-phenyl-3-pentanol 20V, Negative-QTOFsplash10-054o-9800000000-0c37fffb2ce0e2a5c34d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-1-phenyl-3-pentanol 40V, Negative-QTOFsplash10-002f-9100000000-4f44e40fa24a918554562021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-1-phenyl-3-pentanol 10V, Positive-QTOFsplash10-0006-9300000000-1eeb8798672819b2e6ce2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-1-phenyl-3-pentanol 20V, Positive-QTOFsplash10-0a4l-9600000000-f66754af14d509f2a7682021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-1-phenyl-3-pentanol 40V, Positive-QTOFsplash10-054o-9200000000-74c4616f88c3da51d2e92021-09-24Wishart LabView 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 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
MarkerDB IDNot Available
Good Scents IDrw1001881
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.. .