| Common Name |
4-Ethylphenol
| Description |
4-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 |
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Structure for HMDB29306 (4-Ethylphenol)
| Synonyms |
| Value |
Source |
1-Ethyl-4-hydroxybenzeneChEBI
1-Hydroxy-4-ethylbenzeneChEBI
P-EthylphenolChEBI
Para-ethylphenolChEBI
ParaethylphenolChEBI
4-HydroxyphenylethaneHMDB
4-Ethylphenol, sodium saltMeSH
| Chemical Formlia |
C8H10O
| Average Molecliar Weight |
122.1644
| Monoisotopic Molecliar Weight |
122.073164942
| IUPAC Name |
4-ethylphenol
| Traditional Name |
ethylphenol
| CAS Registry Number |
123-07-9
| 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 Key |
HXDOZKJGKXYMEW-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that a unsubstituted at the 2-position.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Benzenoids
| Sub Class |
Phenols
| Direct Parent |
1-hydroxy-2-unsubstituted benzenoids
| Alternative Parents |
Benzene and substituted derivatives
Organooxygen compounds
Hydrocarbon derivatives
| Substituents |
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound
| Molecliar Framework |
Aromatic homomonocyclic compounds
| External Descriptors |
phenols (CHEBI:49584 )
an aromatic compound (CPD-10596 )
| Ontology |
| Status |
Detected and Quantified
| Origin |
Endogenous
Food
| Biofunction |
Not Available
| Application |
Nutrient
| Cellliar locations |
Membrane
| Physical Properties |
| State |
Solid
| Experimental Properties |
| Property |
Value |
Reference |
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
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
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| Predicted GC-MS |
Predicted GC-MS Spectrum – GC-MSNot Available
| GC-MS |
GC-MS Spectrum – EI-Bsplash10-0a4i-4900000000-45f09ef08787a27c168fView in MoNA
| GC-MS |
GC-MS Spectrum – EI-Bsplash10-0a4i-4900000000-49d46baa756331ae6778View in MoNA
| GC-MS |
GC-MS Spectrum – EI-Bsplash10-0a4i-3900000000-8b361994c5f7ad64360eView in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available
| MS |
Mass Spectrum (Electron Ionization)splash10-0a4i-4900000000-7c02c635b2eaaec85941View in MoNA
| 1D NMR |
1H NMR SpectrumNot Available
| 1D NMR |
13C NMR SpectrumNot Available
| 1D NMR |
1H NMR SpectrumNot Available
| 1D NMR |
13C NMR SpectrumNot Available
| Biological Properties |
| Cellliar Locations |
Membrane
| Biofluid Locations |
Blood
Urine
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
BloodDetected and Quantified1.221 +/- 0.119 uMAdlit (>18 years old)Male
Normal
19812218
details
BloodDetected and Quantified1.414 +/- 0.247 uMAdlit (>18 years old)Male
Normal
19812218
details
BloodDetected and Quantified19.555 +/- 18.35 uMAdlit (>18 years old)Male
Normal
19812218
details
BloodExpected but not Quantified Not AvailableNot AvailableConsuming polyphenols described by Phenol-Explorer entry 707
19812218
details
BloodDetected and Quantified1.975 +/- 0.639 uMAdlit (>18 years old)Male
Normal
19812218
details
BloodDetected and Quantified1.484 +/- 0.232 uMAdlit (>18 years old)Male
Normal
19812218
details
BloodDetected and Quantified2.2 +/- 0.626 uMAdlit (>18 years old)Male
Normal
19812218
details
BloodDetected and Quantified1.58 +/- 0.272 uMAdlit (>18 years old)Male
Normal
19812218
details
BloodDetected and Quantified1.408 +/- 0.166 uMAdlit (>18 years old)Male
Normal
19812218
details
UrineExpected but not Quantified Not AvailableNot AvailableConsuming polyphenols described by Phenol-Explorer entry 707
19812218
details
UrineDetected and Quantified0.9 (0.6-1.2) umol/mmol creatinineAdlit (>18 years old)BothNormal
24023812
details
UrineDetected and Quantified0.409 +/- 0.174 umol/mmol creatinineAdlit (>18 years old)Male
Normal
19812218
details
UrineDetected and Quantified0.854 +/- 0.209 umol/mmol creatinineAdlit (>18 years old)Male
Normal
19812218
details
|
| Abnormal Concentrations |
|
Not Available
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
Not Available
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
707
| Phenol Explorer Metabolite ID |
707
| FoodDB ID |
FDB000358
| KNApSAcK ID |
C00029528
| Chemspider ID |
28982
| KEGG Compound ID |
C13637
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
4-Ethylphenol
| NuGOwiki Link |
HMDB29306
| Metagene Link |
HMDB29306
| METLIN ID |
Not Available
| PubChem Compound |
31242
| PDB ID |
ETY
| ChEBI ID |
49584
Product: Ganoderic acid A
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
Not Available |
PMID: 2900320
