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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2022-09-09 20:59:30 UTC
Update Date2022-09-22 18:34:54 UTC
HMDB IDHMDB0341407
Secondary Accession NumbersNone
Metabolite Identification
Common NameTriethylene glycol monobutyl ether
Description2-[2-(2-butoxyethoxy)ethoxy]ethan-1-ol belongs to the class of organic compounds known as polyethylene glycols. These are oligomers or polymers of ethylene oxide, with the general formula (C2H4O)n (with n>=3). 2-[2-(2-butoxyethoxy)ethoxy]ethan-1-ol is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
SynonymsNot Available
Chemical FormulaC10H22O4
Average Molecular Weight206.282
Monoisotopic Molecular Weight206.151809188
IUPAC Name2-[2-(2-butoxyethoxy)ethoxy]ethan-1-ol
Traditional Nametriethylene glycol butyl ether
CAS Registry NumberNot Available
SMILES
CCCCOCCOCCOCCO
InChI Identifier
InChI=1S/C10H22O4/c1-2-3-5-12-7-9-14-10-8-13-6-4-11/h11H,2-10H2,1H3
InChI KeyCOBPKKZHLDDMTB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as polyethylene glycols. These are oligomers or polymers of ethylene oxide, with the general formula (C2H4O)n (with n>=3).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassEthers
Direct ParentPolyethylene glycols
Alternative Parents
Substituents
  • Polyethylene glycol
  • Hydrocarbon derivative
  • Primary alcohol
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.63ALOGPS
logP0.66ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)15.12ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area47.92 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity55.27 m³·mol⁻¹ChemAxon
Polarizability24.99 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Triethylene glycol monobutyl ether 10V, Positive-QTOFsplash10-0a4i-4390000000-9cb4964e255cd91541d62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Triethylene glycol monobutyl ether 20V, Positive-QTOFsplash10-0a4i-9410000000-a4f1af09257e31a2eee32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Triethylene glycol monobutyl ether 40V, Positive-QTOFsplash10-0a4j-9000000000-6bf385652db9846fd6ff2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Triethylene glycol monobutyl ether 10V, Negative-QTOFsplash10-0a4i-5690000000-952c7330bdaefb4a38002016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Triethylene glycol monobutyl ether 20V, Negative-QTOFsplash10-0a4j-9830000000-c408bfbc3f5f292723cf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Triethylene glycol monobutyl ether 40V, Negative-QTOFsplash10-0btc-9300000000-c471e07bb5da4c872f252016-08-03Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound8923
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simon-Manso Y, Marupaka R, Yan X, Liang Y, Telu KH, Mirokhin Y, Stein SE: Mass Spectrometry Fingerprints of Small-Molecule Metabolites in Biofluids: Building a Spectral Library of Recurrent Spectra for Urine Analysis. Anal Chem. 2019 Sep 17;91(18):12021-12029. doi: 10.1021/acs.analchem.9b02977. Epub 2019 Aug 30. [PubMed:31424920 ]