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Record Information
Version3.6
Creation Date2012-09-11 17:29:34 UTC
Update Date2016-02-11 01:37:35 UTC
HMDB IDHMDB29306
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-Ethylphenol
Description4-Ethylphenol is found in arabica coffee. 4-Ethylphenol (4-EP) is a phenolic compound produced in wine and beer by the spoilage yeast Brettanomyces. (Wikipedia) 4-Ethylphenol belongs to the family of Phenols and Derivatives. These are compounds containing a phenol moiety, which is a benzene bearing an hydroxyl group.
Structure
Thumb
Synonyms
ValueSource
1-Ethyl-4-hydroxybenzeneChEBI
1-Hydroxy-4-ethylbenzeneChEBI
P-EthylphenolChEBI
Para-ethylphenolChEBI
ParaethylphenolChEBI
4-HydroxyphenylethaneHMDB
Chemical FormulaC8H10O
Average Molecular Weight122.1644
Monoisotopic Molecular Weight122.073164942
IUPAC Name4-ethylphenol
Traditional Nameethylphenol
CAS Registry Number123-07-9
SMILES
CCC1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3
InChI KeyInChIKey=HXDOZKJGKXYMEW-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as phenols and derivatives. These are compounds containing a phenol moiety, which is a benzene bearing a hydroxyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenols and derivatives
Direct ParentPhenols and derivatives
Alternative Parents
Substituents
  • Phenol
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
StatusDetected and Quantified
Origin
  • Endogenous
  • Food
BiofunctionNot Available
Application
  • Nutrient
Cellular locations
  • Membrane
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility6.15 mg/mLALOGPS
logP2.54ALOGPS
logP2.63ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)10.32ChemAxon
pKa (Strongest Basic)-5.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity37.68 m3·mol-1ChemAxon
Polarizability13.86 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
MSMass Spectrum (Electron Ionization)splash10-0a4i-4900000000-7c02c635b2eaaec85941View in MoNA
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
Biological Properties
Cellular Locations
  • Membrane
Biofluid Locations
  • Blood
  • Urine
Tissue LocationNot Available
PathwaysNot Available
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified1.221 +/- 0.119 uMAdult (>18 years old)Male
Normal
details
BloodDetected and Quantified1.414 +/- 0.247 uMAdult (>18 years old)Male
Normal
details
BloodDetected and Quantified19.555 +/- 18.35 uMAdult (>18 years old)Male
Normal
details
BloodExpected but not QuantifiedNot ApplicableNot AvailableNot AvailableConsuming polyphenols described by Phenol-Explorer entry 707
  • Not Applicable
details
BloodDetected and Quantified1.975 +/- 0.639 uMAdult (>18 years old)Male
Normal
details
BloodDetected and Quantified1.484 +/- 0.232 uMAdult (>18 years old)Male
Normal
details
BloodDetected and Quantified2.2 +/- 0.626 uMAdult (>18 years old)Male
Normal
details
BloodDetected and Quantified1.58 +/- 0.272 uMAdult (>18 years old)Male
Normal
details
BloodDetected and Quantified1.408 +/- 0.166 uMAdult (>18 years old)Male
Normal
details
UrineExpected but not QuantifiedNot ApplicableNot AvailableNot AvailableConsuming polyphenols described by Phenol-Explorer entry 707
  • Not Applicable
details
UrineDetected and Quantified0.9 (0.6-1.2) umol/mmol creatinineAdult (>18 years old)BothNormal details
UrineDetected and Quantified0.409 +/- 0.174 umol/mmol creatinineAdult (>18 years old)Male
Normal
details
UrineDetected and Quantified0.854 +/- 0.209 umol/mmol creatinineAdult (>18 years old)Male
Normal
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDNot Available
Phenol Explorer Compound ID707
Phenol Explorer Metabolite ID707
FoodDB IDFDB000358
KNApSAcK IDC00029528
Chemspider ID28982
KEGG Compound IDC13637
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link4-Ethylphenol
NuGOwiki LinkHMDB29306
Metagene LinkHMDB29306
METLIN IDNot Available
PubChem Compound31242
PDB IDETY
ChEBI ID49584
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available