Hmdb loader
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:47:23 UTC
Update Date2021-10-13 06:20:50 UTC
HMDB IDHMDB0032036
Secondary Accession Numbers
  • HMDB32036
Metabolite Identification
Common Name4-Ethoxyphenol
Description4-Ethoxyphenol, also known as fema 3695, belongs to the class of organic compounds known as 4-alkoxyphenols. These are phenols that carry an alkoxy group at the 4-position of the benzene ring. Based on a literature review a significant number of articles have been published on 4-Ethoxyphenol.
Structure
Data?1563862210
Synonyms
ValueSource
1-Ethoxy-4-hydroxybenzeneHMDB
4-Ethoxy-phenolHMDB
4-EthyloxyphenolHMDB
Ether monoethylique de l'hydroquinoneHMDB
FEMA 3695HMDB
Hydroquinone mono ethyl etherHMDB
Hydroquinone monoethyl etherHMDB
p-Ethoxy-phenolHMDB
p-EthoxyphenolHMDB
p-HydroxyphenetoleHMDB
Chemical FormulaC8H10O2
Average Molecular Weight138.1638
Monoisotopic Molecular Weight138.068079564
IUPAC Name4-ethoxyphenol
Traditional NameP-ethoxyphenol
CAS Registry Number622-62-8
SMILES
CCOC1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C8H10O2/c1-2-10-8-5-3-7(9)4-6-8/h3-6,9H,2H2,1H3
InChI KeyLKVFCSWBKOVHAH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 4-alkoxyphenols. These are phenols that carry an alkoxy group at the 4-position of the benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub Class4-alkoxyphenols
Direct Parent4-alkoxyphenols
Alternative Parents
Substituents
  • 4-alkoxyphenol
  • Phenoxy compound
  • Phenol ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point66 - 67 °CNot Available
Boiling Point246.00 to 247.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility9222 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.81Not Available
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility11.3 g/LALOGPS
logP10(1.92) g/LALOGPS
logP10(1.87) g/LChemAxon
logS10(-1.1) g/LALOGPS
pKa (Strongest Acidic)9.93ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.46 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity39.25 m³·mol⁻¹ChemAxon
Polarizability14.92 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+128.51631661259
DarkChem[M-H]-126.52431661259

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Ethoxyphenol,1TMS,#1CCOC1=CC=C(O[Si](C)(C)C)C=C11349.4Semi standard non polarhttps://arxiv.org/abs/1905.12712
4-Ethoxyphenol,1TBDMS,#1CCOC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C11577.3Semi standard non polarhttps://arxiv.org/abs/1905.12712
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008737
KNApSAcK IDC00044062
Chemspider ID11651
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12150
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1027411
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .