Record Information
Version1.0
Creation date2011-03-30 21:42:02 UTC
Update date2015-07-21 06:55:50 UTC
Primary IDFDB021762
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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. 2-Phenoxyethanol is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Phenoxyethanol is a potentially toxic compound.
CAS Number122-99-6
Structure
Thumb
Synonyms
SynonymSource
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
2-Phenoxyethanol, 9CIdb_source
Dalpad Adb_source
Newpol EFPdb_source
β-hydroxyethyl phenyl etherGenerator
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC8H10O2
IUPAC name2-phenoxyethan-1-ol
InChI IdentifierInChI=1S/C8H10O2/c9-6-7-10-8-4-2-1-3-5-8/h1-5,9H,6-7H2
InChI KeyQCDWFXQBSFUVSP-UHFFFAOYSA-N
Isomeric SMILESOCCOC1=CC=CC=C1
Average Molecular Weight138.166
Monoisotopic Molecular Weight138.068079562
Classification
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:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionYellow-brown liq.DFC
Mass CompositionC 69.55%; H 7.29%; O 23.16%DFC
Melting PointFp 11-13°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKapKa1 15.1 (25°)DFC
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive Indexn20D 1.5370DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9100000000-b40ca28428e0018311eaView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9100000000-f8c06faa8eb8d23a95c1View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9100000000-7b2a4d4d9b09c7b78741View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9100000000-9bb41b75d1ad646b88f0View in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-000i-0900000000-9421e4830e44b3388570View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-f53c3891b4914dd833e8View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9200000000-b5db9ef1d198ca188c7cView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9100000000-ab2d6abdcb42c8020070View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-480278f55ce8ffc42edbView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9100000000-b40ca28428e0018311eaView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9100000000-f8c06faa8eb8d23a95c1View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9100000000-7b2a4d4d9b09c7b78741View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9100000000-9bb41b75d1ad646b88f0View in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-000i-0900000000-9421e4830e44b3388570View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-f53c3891b4914dd833e8View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9200000000-b5db9ef1d198ca188c7cView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9100000000-ab2d6abdcb42c8020070View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-480278f55ce8ffc42edbView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9200000000-7361de1cec4803e1cf4cView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9200000000-c4a3f9110ef42a31b02cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-3900000000-82d3ea499e49a07dc9f5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000b-9700000000-964c725a4c63566fc458View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9000000000-cdc0027ea13905c59bedView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-3900000000-4c096ad99ce685693f0cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9300000000-519730edd99eab09801cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-d0cfac43ffd18d6c4a42View in MoNA
MSMass Spectrum (Electron Ionization)splash10-0006-9100000000-9c2de92b427cc8e30262View in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID13848467
ChEMBL IDCHEMBL1229846
KEGG Compound IDNot Available
Pubchem Compound ID31236
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB41607
CRC / DFC (Dictionary of Food Compounds) IDDHQ11-H:DHQ11-H
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET ID268
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
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference