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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:24:19 UTC
Update Date2022-03-07 02:55:13 UTC
HMDB IDHMDB0037162
Secondary Accession Numbers
  • HMDB37162
Metabolite Identification
Common Name1,2,3-Tris(1-ethoxyethoxy)propane
Description1,2,3-Tris(1-ethoxyethoxy)propane belongs to the class of organic compounds known as glycerolipids. These are lipids formed by joining fatty acids to glycerol by ester bonds. Based on a literature review a small amount of articles have been published on 1,2,3-Tris(1-ethoxyethoxy)propane.
Structure
Data?1563862986
Synonyms
ValueSource
1,2,3-Tris((1'-ethoxy)ethoxy)propaneHMDB
1,2,3-Tris((1-ethoxy)ethoxy)propaneHMDB
7-(1-Ethoxyethoxy)-4,10-dimethyl-3,5,9,11-tetraoxatridecaneHMDB
7-(1-Ethoxyethoxy)-4,10-dimethyl-3,5,9,11-tetraoxatridecane, 9ciHMDB
FEMA 3593HMDB
Chemical FormulaC15H32O6
Average Molecular Weight308.411
Monoisotopic Molecular Weight308.219888756
IUPAC Name7-(1-ethoxyethoxy)-4,10-dimethyl-3,5,9,11-tetraoxatridecane
Traditional Name7-(1-ethoxyethoxy)-4,10-dimethyl-3,5,9,11-tetraoxatridecane
CAS Registry Number67715-82-6
SMILES
CCOC(C)OCC(COC(C)OCC)OC(C)OCC
InChI Identifier
InChI=1S/C15H32O6/c1-7-16-12(4)19-10-15(21-14(6)18-9-3)11-20-13(5)17-8-2/h12-15H,7-11H2,1-6H3
InChI KeyNSVOKCWMHBVBIU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as glycerolipids. These are lipids formed by joining fatty acids to glycerol by ester bonds.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassNot Available
Direct ParentGlycerolipids
Alternative Parents
Substituents
  • Glycerolipid
  • Acetal
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location

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
Water Solubility0.55 g/LALOGPS
logP2.17ALOGPS
logP2.04ChemAxon
logS-2.8ALOGPS
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area55.38 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity81.1 m³·mol⁻¹ChemAxon
Polarizability35.11 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+173.73531661259
DarkChem[M-H]-171.12531661259
DeepCCS[M+H]+179.48430932474
DeepCCS[M-H]-177.11530932474
DeepCCS[M-2H]-210.65830932474
DeepCCS[M+Na]+186.0130932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,2,3-Tris(1-ethoxyethoxy)propaneCCOC(C)OCC(COC(C)OCC)OC(C)OCC1883.9Standard polar33892256
1,2,3-Tris(1-ethoxyethoxy)propaneCCOC(C)OCC(COC(C)OCC)OC(C)OCC1694.3Standard non polar33892256
1,2,3-Tris(1-ethoxyethoxy)propaneCCOC(C)OCC(COC(C)OCC)OC(C)OCC1618.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,2,3-Tris(1-ethoxyethoxy)propane GC-MS (Non-derivatized) - 70eV, Positivesplash10-0kml-5290000000-62f18eb865235ffbd7792017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,2,3-Tris(1-ethoxyethoxy)propane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,2,3-Tris(1-ethoxyethoxy)propane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3-Tris(1-ethoxyethoxy)propane 10V, Positive-QTOFsplash10-0ap0-3293000000-dec4f8a054194730eeb22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3-Tris(1-ethoxyethoxy)propane 20V, Positive-QTOFsplash10-0072-8790000000-76d46b8c7083b0ad7b232016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3-Tris(1-ethoxyethoxy)propane 40V, Positive-QTOFsplash10-00r2-8920000000-2db27525161fc7756dfd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3-Tris(1-ethoxyethoxy)propane 10V, Negative-QTOFsplash10-0cki-7194000000-0ade477332d90c5d66812016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3-Tris(1-ethoxyethoxy)propane 20V, Negative-QTOFsplash10-000i-9251000000-3b8819d195f79e9a03892016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3-Tris(1-ethoxyethoxy)propane 40V, Negative-QTOFsplash10-000i-9130000000-8a9eab8b7ab8668e91f32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3-Tris(1-ethoxyethoxy)propane 10V, Negative-QTOFsplash10-07ii-1974000000-945c9a24bfc38e0243842021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3-Tris(1-ethoxyethoxy)propane 20V, Negative-QTOFsplash10-000j-1930000000-fadcacb5272bc1d656062021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3-Tris(1-ethoxyethoxy)propane 40V, Negative-QTOFsplash10-000i-4930000000-e91e0f7ade14661694832021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3-Tris(1-ethoxyethoxy)propane 10V, Positive-QTOFsplash10-0ar0-0797000000-b625b40415c2b9cacb6d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3-Tris(1-ethoxyethoxy)propane 20V, Positive-QTOFsplash10-02mi-0981000000-fd5c8663b06fc78329ef2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3-Tris(1-ethoxyethoxy)propane 40V, Positive-QTOFsplash10-006w-9400000000-48bbb8ec6d9e573219bd2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB016157
KNApSAcK IDNot Available
Chemspider ID4515082
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5362567
PDB IDNot Available
ChEBI ID168796
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. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. Ghosh S, Strum JC, Bell RM: Lipid biochemistry: functions of glycerolipids and sphingolipids in cellular signaling. FASEB J. 1997 Jan;11(1):45-50. [PubMed:9034165 ]
  6. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  7. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.