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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:24:22 UTC
Update Date2022-03-07 02:55:13 UTC
HMDB IDHMDB0037163
Secondary Accession Numbers
  • HMDB37163
Metabolite Identification
Common Name1,2-Bis(1-ethoxyethoxy)propane
Description1,2-Bis(1-ethoxyethoxy)propane belongs to the class of organic compounds known as acetals. Acetals are compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups. 1,2-Bis(1-ethoxyethoxy)propane is a fruity tasting compound. Based on a literature review very few articles have been published on 1,2-Bis(1-ethoxyethoxy)propane.
Structure
Data?1563862986
Synonyms
ValueSource
1,2-Di((1'-ethoxy)ethoxy)propaneHMDB
1,2-Di((1-ethoxy)ethoxy)propaneHMDB
4,6,9-Trimethyl-3,5,8,10-tetraoxadodecaneHMDB
4,6,9-Trimethyl-3,5,8,10-tetraoxydodecaneHMDB
4,7,9-Trimethyl-3,5,8,10-tetraoxadodecaneHMDB
FEMA 3534HMDB
Chemical FormulaC11H24O4
Average Molecular Weight220.3059
Monoisotopic Molecular Weight220.167459256
IUPAC Name4,6,9-trimethyl-3,5,8,10-tetraoxadodecane
Traditional Name4,6,9-trimethyl-3,5,8,10-tetraoxadodecane
CAS Registry Number67715-79-1
SMILES
CCOC(C)OCC(C)OC(C)OCC
InChI Identifier
InChI=1S/C11H24O4/c1-6-12-10(4)14-8-9(3)15-11(5)13-7-2/h9-11H,6-8H2,1-5H3
InChI KeyTZVJNJVDGXFMCF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acetals. Acetals are compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassEthers
Direct ParentAcetals
Alternative Parents
Substituents
  • Acetal
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Disposition
ProcessNot Available
Role
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 Solubility2.78 g/LALOGPS
logP1.89ALOGPS
logP1.79ChemAxon
logS-1.9ALOGPS
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area36.92 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity59.36 m³·mol⁻¹ChemAxon
Polarizability25.83 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+152.50431661259
DarkChem[M-H]-150.3531661259
DeepCCS[M+H]+157.8830932474
DeepCCS[M-H]-154.92630932474
DeepCCS[M-2H]-191.27630932474
DeepCCS[M+Na]+166.93830932474
AllCCS[M+H]+156.032859911
AllCCS[M+H-H2O]+152.732859911
AllCCS[M+NH4]+159.132859911
AllCCS[M+Na]+160.032859911
AllCCS[M-H]-155.432859911
AllCCS[M+Na-2H]-156.932859911
AllCCS[M+HCOO]-158.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,2-Bis(1-ethoxyethoxy)propaneCCOC(C)OCC(C)OC(C)OCC1414.4Standard polar33892256
1,2-Bis(1-ethoxyethoxy)propaneCCOC(C)OCC(C)OC(C)OCC1216.4Standard non polar33892256
1,2-Bis(1-ethoxyethoxy)propaneCCOC(C)OCC(C)OC(C)OCC1229.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,2-Bis(1-ethoxyethoxy)propane GC-MS (Non-derivatized) - 70eV, Positivesplash10-0631-8910000000-dc3adbb5aeb7c5eb1c5d2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,2-Bis(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-Bis(1-ethoxyethoxy)propane 10V, Positive-QTOFsplash10-00dj-4940000000-4786313f2a20311620a02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Bis(1-ethoxyethoxy)propane 20V, Positive-QTOFsplash10-0002-9600000000-d4712b13974d5fe28ab62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Bis(1-ethoxyethoxy)propane 40V, Positive-QTOFsplash10-05fs-9200000000-64f979f5d7e7951466062016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Bis(1-ethoxyethoxy)propane 10V, Negative-QTOFsplash10-00xr-8960000000-ed3a9fe65fef641490902016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Bis(1-ethoxyethoxy)propane 20V, Negative-QTOFsplash10-000j-9510000000-b48de408132390f51c9a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Bis(1-ethoxyethoxy)propane 40V, Negative-QTOFsplash10-006t-9400000000-b5b12e41bd7f61d8815f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Bis(1-ethoxyethoxy)propane 10V, Negative-QTOFsplash10-004r-5900000000-18ce0292cb4666a334a22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Bis(1-ethoxyethoxy)propane 20V, Negative-QTOFsplash10-009l-9400000000-3e22cb4a726906677a8c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Bis(1-ethoxyethoxy)propane 40V, Negative-QTOFsplash10-0zmu-9300000000-81c39be658a2270997652021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Bis(1-ethoxyethoxy)propane 10V, Positive-QTOFsplash10-0079-9300000000-d61fe8666840544868642021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Bis(1-ethoxyethoxy)propane 20V, Positive-QTOFsplash10-0flc-9500000000-462f5ed4408036867fb82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Bis(1-ethoxyethoxy)propane 40V, Positive-QTOFsplash10-006t-9000000000-fb59e0dcc09ab2db53a82021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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 IDFDB016158
KNApSAcK IDNot Available
Chemspider ID4515081
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5362566
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .