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 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 found, on average, in the highest concentration within a few different foods, such as arabica coffees (Coffea arabica), robusta coffees (Coffea canephora), and coffees (Coffea) and in a lower concentration in cocoa powder and beer. 4-Ethyl-1,2-benzenediol has also been detected, but not quantified in, a few different foods, such as coffee and coffee products, eggplants (Solanum melongena), and green vegetables. This could make 4-ethyl-1,2-benzenediol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4-Ethyl-1,2-benzenediol.
CAS Number1124-39-6
Structure
Thumb
Synonyms
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 FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS4-Ethyl-1,2-benzenediol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0079-2900000000-2171b1eac2762a8afe24Spectrum
Predicted GC-MS4-Ethyl-1,2-benzenediol, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01b9-5690000000-8473f1858712e3d48234Spectrum
Predicted GC-MS4-Ethyl-1,2-benzenediol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS4-Ethyl-1,2-benzenediol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-cfd55c699b663d7c84332015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-2900000000-f1a5178e168369a01e4d2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ufr-9100000000-5c1a962eddfbaeaba15d2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-11ca02b796388914a6472015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-1900000000-0d3b6ab4226bac9a5cac2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0673-9700000000-5597623aae19131d35912015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-e2bbe2db2b145c67830a2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-003f-9500000000-0e538033bebb0479e88e2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fvr-9000000000-78228f0270dd35d8c8a42021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-08ef9d705ca98ce39abf2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-2900000000-7dc219a6c51ca57e746b2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-230580e07dc3f472caac2021-09-24View Spectrum
NMRNot Available
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
Arabica coffee0.13060 - 0.13170 mg/100 g0.13115 mg/100 gPHENOL EXPLORER, PHYTOHUB, DFC CODES
Beer0.00060 - 0.00100 mg/100 g0.00080 mg/100 gPHENOL EXPLORER
Cocoa powder0.00180 - 0.00180 mg/100 g0.00180 mg/100 gPHENOL EXPLORER
Robusta coffee0.13060 - 0.13060 mg/100 g0.13060 mg/100 gPHENOL EXPLORER, PHYTOHUB, DFC CODES
EggplantExpected but not quantifiedNot AvailableInferred by geno/metabolomic analysis
Showing 1 to 5 of 5 entries
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.