Showing Compound 4-Ethyl-1,2-benzenediol (FDB019886)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:39 UTC

Update date

2019-11-26 03:17:59 UTC

Primary ID

FDB019886

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

4-Ethyl-1,2-benzenediol

Description

4-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 Number

1124-39-6

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
4-Ethylcatechol	HMDB
4-Ethylpyrocatechol	HMDB
4-Ethylpyrocatechol, 8ci	HMDB
1,2-Benzenediol, 4-ethyl-	biospider
4-Ethylpyrocatechol, 8CI	db_source

Predicted Properties

Property	Value	Source
Water Solubility	11.5 g/L	ALOGPS
logP	1.74	ALOGPS
logP	2.32	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	9.52	ChemAxon
pKa (Strongest Basic)	-6.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	39.66 m³·mol⁻¹	ChemAxon
Polarizability	14.77 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C8H10O2

IUPAC name

4-ethylbenzene-1,2-diol

InChI Identifier

InChI=1S/C8H10O2/c1-2-6-3-4-7(9)8(10)5-6/h3-5,9-10H,2H2,1H3

InChI Key

HFLGBNBLMBSXEM-UHFFFAOYSA-N

Isomeric SMILES

CCC1=CC(O)=C(O)C=C1

Average Molecular Weight

138.1638

Monoisotopic Molecular Weight

138.068079564

Classification

Description

Belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

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 Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Cytoplasm

Cell and elements:

Extracellular

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 69.55%; H 7.29%; O 23.16%	DFC
Melting Point	Mp 41°	DFC
Boiling Point	Bp10 145°	DFC
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	4-Ethyl-1,2-benzenediol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0079-2900000000-2171b1eac2762a8afe24	Spectrum
Predicted GC-MS	4-Ethyl-1,2-benzenediol, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-01b9-5690000000-8473f1858712e3d48234	Spectrum
Predicted GC-MS	4-Ethyl-1,2-benzenediol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	4-Ethyl-1,2-benzenediol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0900000000-cfd55c699b663d7c8433	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-2900000000-f1a5178e168369a01e4d	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ufr-9100000000-5c1a962eddfbaeaba15d	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-11ca02b796388914a647	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-1900000000-0d3b6ab4226bac9a5cac	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0673-9700000000-5597623aae19131d3591	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0900000000-e2bbe2db2b145c67830a	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-003f-9500000000-0e538033bebb0479e88e	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fvr-9000000000-78228f0270dd35d8c8a4	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-08ef9d705ca98ce39abf	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-2900000000-7dc219a6c51ca57e746b	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-230580e07dc3f472caac	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

63926

ChEMBL ID

CHEMBL1276241

KEGG Compound ID

Not Available

Pubchem Compound ID

70761

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

705

DrugBank ID

Not Available

HMDB ID

HMDB40174

CRC / DFC (Dictionary of Food Compounds) ID

MFH63-M:MFH63-M

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not 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.

Showing Compound 4-Ethyl-1,2-benzenediol (FDB019886)

Structure for FDB019886 (4-Ethyl-1,2-benzenediol)