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Record Information
Version1.0
Creation date2010-04-08 22:14:39 UTC
Update date2019-11-26 03:17:59 UTC
Primary IDFDB019886
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name4-Ethyl-1,2-benzenediol
Description4-Ethyl-1,2-benzenediol, also known as 4-ethylpyrocatechol, belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety. 4-Ethyl-1,2-benzenediol is an extremely weak basic (essentially neutral) compound (based on its pKa). 4-Ethyl-1,2-benzenediol is found, on average, in the highest concentration within a few different foods, such as arabica coffee, coffee, and cocoa powders and in a lower concentration in beers. 4-Ethyl-1,2-benzenediol has also been detected, but not quantified in, a few different foods, such as coffee and coffee products, eggplants, and green vegetables. This could make 4-ethyl-1,2-benzenediol a potential biomarker for the consumption of these foods.
CAS Number1124-39-6
Structure
Thumb
Synonyms
SynonymSource
4-EthylcatecholHMDB
4-EthylpyrocatecholHMDB
4-Ethylpyrocatechol, 8ciHMDB
1,2-Benzenediol, 4-ethyl-biospider
4-Ethylpyrocatechol, 8CIdb_source
Predicted Properties
PropertyValueSource
Water Solubility11.5 g/LALOGPS
logP1.74ALOGPS
logP2.32ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)9.52ChemAxon
pKa (Strongest Basic)-6.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity39.66 m³·mol⁻¹ChemAxon
Polarizability14.77 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC8H10O2
IUPAC name4-ethylbenzene-1,2-diol
InChI IdentifierInChI=1S/C8H10O2/c1-2-6-3-4-7(9)8(10)5-6/h3-5,9-10H,2H2,1H3
InChI KeyHFLGBNBLMBSXEM-UHFFFAOYSA-N
Isomeric SMILESCCC1=CC(O)=C(O)C=C1
Average Molecular Weight138.1638
Monoisotopic Molecular Weight138.068079564
Classification
Description belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassBenzenediols
Direct ParentCatechols
Alternative Parents
Substituents
  • Catechol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 69.55%; H 7.29%; O 23.16%DFC
Melting PointMp 41°DFC
Boiling PointBp10 145°DFC
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
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0079-2900000000-2171b1eac2762a8afe24JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-01b9-5690000000-8473f1858712e3d48234JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-cfd55c699b663d7c8433JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-2900000000-f1a5178e168369a01e4dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ufr-9100000000-5c1a962eddfbaeaba15dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-11ca02b796388914a647JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-1900000000-0d3b6ab4226bac9a5cacJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0673-9700000000-5597623aae19131d3591JSpectraViewer
ChemSpider ID63926
ChEMBL IDCHEMBL1276241
KEGG Compound IDNot Available
Pubchem Compound ID70761
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer ID705
DrugBank IDNot Available
HMDB IDHMDB40174
CRC / DFC (Dictionary of Food Compounds) IDMFH63-M:MFH63-M
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
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 Reference— Rothwell JA, Pérez-Jiménez J, Neveu V, Medina-Ramon A, M'Hiri N, Garcia Lobato P, Manach C, Knox K, Eisner R, Wishart D, Scalbert A. (2013) Phenol-Explorer 3.0: a major update of the Phenol-Explorer database to incorporate data on the effects of food processing on polyphenol content. Database, 10.1093/database/bat070.