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Showing Compound Ethylene oxide/propylene oxide copolymer, alkyl adduct, phosphate ester (FDB009385)

Record Information
Version1.0
Creation date2010-04-08 22:08:33 UTC
Update date2018-05-28 23:23:10 UTC
Primary IDFDB009385
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameEthylene oxide/propylene oxide copolymer, alkyl adduct, phosphate ester
DescriptionPolyethylene glycol, also known as glycol or 1,2-ethanediol, belongs to the class of organic compounds known as 1,2-diols. These are polyols containing an alcohol group at two adjacent positions. Based on a literature review a significant number of articles have been published on Polyethylene glycol.
CAS Number977083-03-6
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
1,2-DihydroxyethaneChEBI
1,2-EthanediolChEBI
2-HydroxyethanolChEBI
EthanediolChEBI
GlycolChEBI
HO-CH2-CH2-OHChEBI
Monoethylene glycolChEBI
1,2 EthanediolHMDB
Glycol, monoethyleneHMDB
2 HydroxyethanolHMDB
Glycol, ethyleneHMDB
Poly(ethylene glycol)HMDB
Polyethylene oxideHMDB
Poly(ethylene oxide)HMDB
PolyoxyethyleneHMDB
Poly(oxyethylene)HMDB
PEGHMDB
PEOHMDB
POEHMDB
AlkoxHMDB
CarbowaxHMDB
Carbowax sentryHMDB
MacrogolHMDB
MiraLaxHMDB
Α,ω-hydroxypoly(ethylene oxide)HMDB
Α-hydro-ω-hydroxypoly(oxy-1,2-ethanediyl)HMDB
Α-hydro-ω-hydroxypoly(oxyethylene)HMDB
alpha,Omega-hydroxypoly(ethylene oxide)HMDB
alpha-Hydro-omega-hydroxypoly(oxy-1,2-ethanediyl)HMDB
alpha-Hydro-omega-hydroxypoly(oxyethylene)HMDB
Ethylene glycol homopolymerHMDB
Ethylene glycol polymerHMDB
Ethylene oxide polymerHMDB
Ethylene polyoxideHMDB
Ethylene glycolHMDB
Polyethylene glycolHMDB
Predicted Properties
PropertyValueSource
Water Solubility950 g/LALOGPS
logP-1.5ALOGPS
logS1.18ALOGPS
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Chemical FormulaC2H6O2
IUPAC name
InChI IdentifierInChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2
InChI KeyLYCAIKOWRPUZTN-UHFFFAOYSA-N
Isomeric SMILESOCCO
Average Molecular Weight62.0678
Monoisotopic Molecular Weight62.036779436
Classification
Description Belongs to the class of organic compounds known as 1,2-diols. These are polyols containing an alcohol group at two adjacent positions.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct Parent1,2-diols
Alternative Parents
Substituents
  • 1,2-diol
  • Hydrocarbon derivative
  • Primary alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-001i-9000000000-2fa6f85cb914a856ccc32014-09-20View Spectrum
GC-MSEthylene oxide/propylene oxide copolymer (avg m w 9,760 - 13,200), non-derivatized, GC-MS Spectrumsplash10-001i-9000000000-3f04f129d6a8c819d7bcSpectrum
GC-MSEthylene oxide/propylene oxide copolymer (avg m w 9,760 - 13,200), non-derivatized, GC-MS Spectrumsplash10-001i-9000000000-eaa1e5b7b88211fa7edbSpectrum
GC-MSEthylene oxide/propylene oxide copolymer (avg m w 9,760 - 13,200), non-derivatized, GC-MS Spectrumsplash10-001i-9000000000-dcef056f352184a24448Spectrum
GC-MSEthylene oxide/propylene oxide copolymer (avg m w 9,760 - 13,200), non-derivatized, GC-MS Spectrumsplash10-001i-9000000000-3f04f129d6a8c819d7bcSpectrum
GC-MSEthylene oxide/propylene oxide copolymer (avg m w 9,760 - 13,200), non-derivatized, GC-MS Spectrumsplash10-001i-9000000000-eaa1e5b7b88211fa7edbSpectrum
GC-MSEthylene oxide/propylene oxide copolymer (avg m w 9,760 - 13,200), non-derivatized, GC-MS Spectrumsplash10-001i-9000000000-dcef056f352184a24448Spectrum
Predicted GC-MSEthylene oxide/propylene oxide copolymer (avg m w 9,760 - 13,200), non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03e9-9000000000-7d7e99366b74aa908fb5Spectrum
Predicted GC-MSEthylene oxide/propylene oxide copolymer (avg m w 9,760 - 13,200), 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-9300000000-1cb14d2c8cf1747328ebSpectrum
Predicted GC-MSEthylene oxide/propylene oxide copolymer (avg m w 9,760 - 13,200), non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSEthylene oxide/propylene oxide copolymer (avg m w 9,760 - 13,200), non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-9000000000-1d69e3daf74c746482622015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-9000000000-7060d349c304512b9f752015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9000000000-3bc95e388ddb6eadd69d2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-9000000000-c649f289b243e440bfa92015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-9000000000-7d8813644ca43096609f2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01ox-9000000000-17eed3caf789fe5081452015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-9000000000-bc322895724fc86f7dc02021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-9000000000-8057e63671cfd392ae432021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-f589ce99213e8dfb1d612021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-8eeb88a032ec501073692021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-00ba25458eb6c0cc29402021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9000000000-00ba25458eb6c0cc29402021-09-24View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 100.40 MHz, CDCl3, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Spectrum
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID1194
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
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
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference