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Showing Compound 2-(4-Methylphenyl)-1-propanol (FDB013412)

Record Information
Version1.0
Creation date2010-04-08 22:10:42 UTC
Update date2019-11-26 03:08:23 UTC
Primary IDFDB013412
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-(4-Methylphenyl)-1-propanol
Description2-(4-Methylphenyl)-1-propanol belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. Based on a literature review a small amount of articles have been published on 2-(4-Methylphenyl)-1-propanol.
CAS Number4371-50-0
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
2-(P-Tolyl)-1-propanolHMDB
b,4-Dimethylbenzeneethanol, 9ciHMDB
beta,4-Dimethyl-benzeneethanolHMDB
P,beta-Dimethyl-phenethyl alcoholHMDB
P-Cymen-9-olHMDB
P-Cymen-9-ol, 8ciHMDB
2-(p-Tolyl)-1-propanoldb_source
b,4-Dimethylbenzeneethanol, 9CIdb_source
Benzeneethanol, β,4-dimethyl-biospider
p-Cymen-9-olbiospider
p-Cymen-9-ol, 8CIdb_source
Phenethyl alcohol, p,β-dimethyl-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.78 g/LALOGPS
logP2.51ALOGPS
logP2.37ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)15.4ChemAxon
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity47.14 m³·mol⁻¹ChemAxon
Polarizability17.9 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H14O
IUPAC name2-(4-methylphenyl)propan-1-ol
InChI IdentifierInChI=1S/C10H14O/c1-8-3-5-10(6-4-8)9(2)7-11/h3-6,9,11H,7H2,1-2H3
InChI KeyCLFDIFDNDWRHJF-UHFFFAOYSA-N
Isomeric SMILESCC(CO)C1=CC=C(C)C=C1
Average Molecular Weight150.221
Monoisotopic Molecular Weight150.104465071
Classification
Description Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentAromatic monoterpenoids
Alternative Parents
Substituents
  • Monocyclic monoterpenoid
  • Aromatic monoterpenoid
  • P-cymene
  • Toluene
  • Benzenoid
  • 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

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

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 PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2-(4-Methylphenyl)-1-propanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-014i-1900000000-e476cee9c73be93fb926Spectrum
Predicted GC-MS2-(4-Methylphenyl)-1-propanol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0l6r-8940000000-86cb124eb3cb7dea2edfSpectrum
Predicted GC-MS2-(4-Methylphenyl)-1-propanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ue9-0900000000-184445c649d2ad651f6f2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-2900000000-075441b4731985b13b1c2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05o0-4900000000-abed2c72e831a8c9c0102016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-0cae758d353c32a9dd912016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kb-0900000000-89dfb75d26b408f0932e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fr6-9800000000-70cd55b76cf05c0e0e642016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udl-3900000000-d5047ab09b0bc3a0bde22021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9400000000-68dba6d5dabc4e5f64c32021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00mo-9200000000-c9e1056012bcbaba065f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001l-3900000000-49f26112de3afddcee152021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014l-4900000000-f84e3b8b177f70bd40832021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9300000000-e00e2a927e2bf12a0a602021-09-22View Spectrum
NMRNot Available
ChemSpider ID86073
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID95376
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34846
CRC / DFC (Dictionary of Food Compounds) IDHXN30-X:HXN30-X
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00037604
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 ReferenceNot Available