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Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2012-09-12 03:18:00 UTC
Update Date2019-07-23 06:34:42 UTC
HMDB IDHMDB0041607
Secondary Accession Numbers
  • HMDB41607
Metabolite Identification
Common Name2-Phenoxyethanol
Description2-Phenoxyethanol, also known as phenyl cellosolve or phenoxytol, belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. An aromatic ether that is phenol substituted on oxygen by a 2-hydroxyethyl group. 2-Phenoxyethanol is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Phenoxyethanol is a potentially toxic compound.
Structure
Data?1563863682
Synonyms
ValueSource
1-Hydroxy-2-phenoxyethaneChEBI
2-Hydroxyethyl phenyl etherChEBI
2-Phenoxyethyl alcoholChEBI
beta-Hydroxyethyl phenyl etherChEBI
Ethylene glycol monophenyl etherChEBI
PhenoxyethanolChEBI
PhenoxytolChEBI
Phenyl cellosolveChEBI
Phenylmonoglycol etherChEBI
Fungal terminatorKegg
b-Hydroxyethyl phenyl etherGenerator
Β-hydroxyethyl phenyl etherGenerator
2-Phenoxyethanol, 9ciHMDB
Dalpad aHMDB
Ethylene glycol phenyl etherHMDB
Newpol efpHMDB
PhenoxetolHMDB
PhenylcellosolveHMDB
EmuclensMeSH
EriseptMeSH
PhenoxetholMeSH
Chemical FormulaC8H10O2
Average Molecular Weight138.166
Monoisotopic Molecular Weight138.068079562
IUPAC Name2-phenoxyethan-1-ol
Traditional Namephenoxyethanol
CAS Registry Number122-99-6
SMILES
OCCOC1=CC=CC=C1
InChI Identifier
InChI=1S/C8H10O2/c9-6-7-10-8-4-2-1-3-5-8/h1-5,9H,6-7H2
InChI KeyQCDWFXQBSFUVSP-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol ethers
Sub ClassNot Available
Direct ParentPhenol ethers
Alternative Parents
Substituents
  • Phenoxy compound
  • Phenol ether
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effect

Health effect:

Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Biological role:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point11-13 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility24.1 g/LALOGPS
logP1.22ALOGPS
logP1.13ChemAxon
logS-0.76ALOGPS
pKa (Strongest Acidic)15.1ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.46 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity38.81 m³·mol⁻¹ChemAxon
Polarizability14.91 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9100000000-b40ca28428e0018311eaSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9100000000-f8c06faa8eb8d23a95c1Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9100000000-7b2a4d4d9b09c7b78741Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9100000000-9bb41b75d1ad646b88f0Spectrum
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-000i-0900000000-9421e4830e44b3388570Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-f53c3891b4914dd833e8Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9200000000-b5db9ef1d198ca188c7cSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9100000000-ab2d6abdcb42c8020070Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-480278f55ce8ffc42edbSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9100000000-b40ca28428e0018311eaSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9100000000-f8c06faa8eb8d23a95c1Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9100000000-7b2a4d4d9b09c7b78741Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9100000000-9bb41b75d1ad646b88f0Spectrum
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-000i-0900000000-9421e4830e44b3388570Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-f53c3891b4914dd833e8Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9200000000-b5db9ef1d198ca188c7cSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9100000000-ab2d6abdcb42c8020070Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-480278f55ce8ffc42edbSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9200000000-7361de1cec4803e1cf4cSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9200000000-c4a3f9110ef42a31b02cSpectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 3V, positivesplash10-00dl-9800000000-d264e377296013a0caaaSpectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 4V, positivesplash10-00dl-9700000000-232d8ba2fe1c4c7a1d9aSpectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 5V, positivesplash10-006x-9500000000-a91a2ac720eff1ebcaa7Spectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 7V, positivesplash10-006x-9300000000-cd24e556b117ca837b0dSpectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 10V, positivesplash10-0006-9100000000-60e5aeaf981325dbf370Spectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 15V, positivesplash10-0006-9000000000-44adee01bcbbb6f01205Spectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 17V, positivesplash10-0006-9000000000-ff06f2176a46ce6b3e9dSpectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 20V, positivesplash10-00kf-9000000000-28503e2d48df8aec3c59Spectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 23V, positivesplash10-00kf-9000000000-399719a15e64074994cfSpectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 25V, positivesplash10-00kf-9000000000-d2dc6a0aae0416082acfSpectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 27V, positivesplash10-014l-9000000000-32932848b2cfead29a00Spectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 30V, positivesplash10-014l-9000000000-1c834a91a5adc20fba1bSpectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 33V, positivesplash10-014i-9000000000-a2f926fa84c5b56fcb75Spectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 35V, positivesplash10-014i-9000000000-8f6557af39a7b179151bSpectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 40V, positivesplash10-014i-9000000000-43574a299eb0ad2a948aSpectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 45V, positivesplash10-0uy0-9000000000-b9b823b53494f7b464deSpectrum
LC-MS/MSLC-MS/MS Spectrum - n/a 9V, positivesplash10-00di-2900000000-b3f7ed42e0410d07d1ccSpectrum
LC-MS/MSLC-MS/MS Spectrum - n/a 9V, positivesplash10-0006-9000000000-e4b899ed0c9972aba84aSpectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 1V, positivesplash10-00di-0900000000-cfe6a185ea4382b7d825Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-3900000000-82d3ea499e49a07dc9f5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000b-9700000000-964c725a4c63566fc458Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9000000000-cdc0027ea13905c59bedSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-3900000000-4c096ad99ce685693f0cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9300000000-519730edd99eab09801cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-d0cfac43ffd18d6c4a42Spectrum
MSMass Spectrum (Electron Ionization)splash10-0006-9100000000-9c2de92b427cc8e30262Spectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Feces
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB11304
Phenol Explorer Compound IDNot Available
FooDB IDFDB021762
KNApSAcK IDNot Available
Chemspider ID13848467
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPhenoxyethanol
METLIN IDNot Available
PubChem Compound31236
PDB ID268
ChEBI ID64275
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .