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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-12 03:18:00 UTC
Update Date2022-03-07 02:57:05 UTC
HMDB IDHMDB0041607
Secondary Accession Numbers
  • HMDB41607
Metabolite Identification
Common Name2-Phenoxyethanol
Description2-Phenoxyethanol, also known as phenoxytol or phenyl cellosolve, belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Based on a literature review a significant number of articles have been published on 2-Phenoxyethanol.
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
Disposition

Biological location

Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point11-13 °CNot Available
Boiling Point237.00 to 238.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility26700 mg/L @ 20 °C (exp)The Good Scents Company Information System
LogP1.160The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+127.82131661259
DarkChem[M-H]-124.34531661259
DeepCCS[M+H]+127.92730932474
DeepCCS[M-H]-124.78130932474
DeepCCS[M-2H]-161.77130932474
DeepCCS[M+Na]+136.69930932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-PhenoxyethanolOCCOC1=CC=CC=C11838.2Standard polar33892256
2-PhenoxyethanolOCCOC1=CC=CC=C11203.9Standard non polar33892256
2-PhenoxyethanolOCCOC1=CC=CC=C11226.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Phenoxyethanol,1TMS,isomer #1C[Si](C)(C)OCCOC1=CC=CC=C11352.7Semi standard non polar33892256
2-Phenoxyethanol,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCCOC1=CC=CC=C11578.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Phenoxyethanol EI-B (Non-derivatized)splash10-0006-9100000000-b40ca28428e0018311ea2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Phenoxyethanol EI-B (Non-derivatized)splash10-0006-9100000000-f8c06faa8eb8d23a95c12017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Phenoxyethanol EI-B (Non-derivatized)splash10-0006-9100000000-7b2a4d4d9b09c7b787412017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Phenoxyethanol EI-B (Non-derivatized)splash10-0006-9100000000-9bb41b75d1ad646b88f02017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Phenoxyethanol CI-B (Non-derivatized)splash10-000i-0900000000-9421e4830e44b33885702017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Phenoxyethanol EI-B (Non-derivatized)splash10-0006-9000000000-f53c3891b4914dd833e82017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Phenoxyethanol EI-B (Non-derivatized)splash10-0006-9200000000-b5db9ef1d198ca188c7c2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Phenoxyethanol EI-B (Non-derivatized)splash10-0006-9100000000-ab2d6abdcb42c80200702017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Phenoxyethanol EI-B (Non-derivatized)splash10-0006-9000000000-480278f55ce8ffc42edb2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Phenoxyethanol EI-B (Non-derivatized)splash10-0006-9100000000-b40ca28428e0018311ea2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Phenoxyethanol EI-B (Non-derivatized)splash10-0006-9100000000-f8c06faa8eb8d23a95c12018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Phenoxyethanol EI-B (Non-derivatized)splash10-0006-9100000000-7b2a4d4d9b09c7b787412018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Phenoxyethanol EI-B (Non-derivatized)splash10-0006-9100000000-9bb41b75d1ad646b88f02018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Phenoxyethanol CI-B (Non-derivatized)splash10-000i-0900000000-9421e4830e44b33885702018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Phenoxyethanol EI-B (Non-derivatized)splash10-0006-9000000000-f53c3891b4914dd833e82018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Phenoxyethanol EI-B (Non-derivatized)splash10-0006-9200000000-b5db9ef1d198ca188c7c2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Phenoxyethanol EI-B (Non-derivatized)splash10-0006-9100000000-ab2d6abdcb42c80200702018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Phenoxyethanol EI-B (Non-derivatized)splash10-0006-9000000000-480278f55ce8ffc42edb2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Phenoxyethanol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9200000000-7361de1cec4803e1cf4c2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Phenoxyethanol GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9200000000-c4a3f9110ef42a31b02c2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Phenoxyethanol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Phenoxyethanol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0006-9100000000-9c2de92b427cc8e302622014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Phenoxyethanol QTOF 3V, positive-QTOFsplash10-00dl-9800000000-d264e377296013a0caaa2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Phenoxyethanol QTOF 4V, positive-QTOFsplash10-00dl-9700000000-232d8ba2fe1c4c7a1d9a2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Phenoxyethanol QTOF 5V, positive-QTOFsplash10-006x-9500000000-a91a2ac720eff1ebcaa72020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Phenoxyethanol QTOF 7V, positive-QTOFsplash10-006x-9300000000-cd24e556b117ca837b0d2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Phenoxyethanol QTOF 10V, positive-QTOFsplash10-0006-9100000000-60e5aeaf981325dbf3702020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Phenoxyethanol QTOF 15V, positive-QTOFsplash10-0006-9000000000-44adee01bcbbb6f012052020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Phenoxyethanol QTOF 17V, positive-QTOFsplash10-0006-9000000000-ff06f2176a46ce6b3e9d2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Phenoxyethanol QTOF 20V, positive-QTOFsplash10-00kf-9000000000-28503e2d48df8aec3c592020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Phenoxyethanol QTOF 23V, positive-QTOFsplash10-00kf-9000000000-399719a15e64074994cf2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Phenoxyethanol QTOF 25V, positive-QTOFsplash10-00kf-9000000000-d2dc6a0aae0416082acf2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Phenoxyethanol QTOF 27V, positive-QTOFsplash10-014l-9000000000-32932848b2cfead29a002020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Phenoxyethanol QTOF 30V, positive-QTOFsplash10-014l-9000000000-1c834a91a5adc20fba1b2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Phenoxyethanol QTOF 33V, positive-QTOFsplash10-014i-9000000000-a2f926fa84c5b56fcb752020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Phenoxyethanol QTOF 35V, positive-QTOFsplash10-014i-9000000000-8f6557af39a7b179151b2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Phenoxyethanol QTOF 40V, positive-QTOFsplash10-014i-9000000000-43574a299eb0ad2a948a2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Phenoxyethanol QTOF 45V, positive-QTOFsplash10-0uy0-9000000000-b9b823b53494f7b464de2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Phenoxyethanol n/a 9V, positive-QTOFsplash10-00di-2900000000-b3f7ed42e0410d07d1cc2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Phenoxyethanol n/a 9V, positive-QTOFsplash10-0006-9000000000-e4b899ed0c9972aba84a2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Phenoxyethanol Orbitrap 1V, positive-QTOFsplash10-00di-0900000000-cfe6a185ea4382b7d8252020-07-22HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenoxyethanol 10V, Positive-QTOFsplash10-000i-3900000000-82d3ea499e49a07dc9f52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenoxyethanol 20V, Positive-QTOFsplash10-000b-9700000000-964c725a4c63566fc4582016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenoxyethanol 40V, Positive-QTOFsplash10-0002-9000000000-cdc0027ea13905c59bed2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenoxyethanol 10V, Negative-QTOFsplash10-000i-3900000000-4c096ad99ce685693f0c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenoxyethanol 20V, Negative-QTOFsplash10-0006-9300000000-519730edd99eab09801c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenoxyethanol 40V, Negative-QTOFsplash10-0006-9000000000-d0cfac43ffd18d6c4a422016-08-03Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
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 IDC00055732
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 IDNot Available
Good Scents IDrw1012571
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.. .