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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:22:51 UTC
Update Date2019-07-23 06:23:02 UTC
HMDB IDHMDB0037135
Secondary Accession Numbers
  • HMDB37135
Metabolite Identification
Common Name1-Benzyloxy-1-(2-methoxyethoxy)ethane
Description1-Benzyloxy-1-(2-methoxyethoxy)ethane, also known as 5-iodo-indirubin-3 -monoxime or acetaldehyde benzyl b-methoxyethyl acetal, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. 1-Benzyloxy-1-(2-methoxyethoxy)ethane is an extremely weak basic (essentially neutral) compound (based on its pKa). 1-Benzyloxy-1-(2-methoxyethoxy)ethane is a flavouring ingredient. 1-Benzyloxy-1-(2-methoxyethoxy)ethane is a mild, sweet, and fruity.
Structure
Data?1563862982
Synonyms
ValueSource
5-Iodo-indirubin-3 -monoximeHMDB
5-Iodo-indirubin-3'-monoximeHMDB
Acetaldehyde benzyl b-methoxyethyl acetalHMDB
Benzyl methoxyethyl acetalHMDB
FEMA 2148HMDB
Chemical FormulaC12H18O3
Average Molecular Weight210.2695
Monoisotopic Molecular Weight210.125594442
IUPAC Name{[1-(2-methoxyethoxy)ethoxy]methyl}benzene
Traditional Name{[1-(2-methoxyethoxy)ethoxy]methyl}benzene
CAS Registry Number7492-39-9
SMILES
COCCOC(C)OCC1=CC=CC=C1
InChI Identifier
InChI=1S/C12H18O3/c1-11(14-9-8-13-2)15-10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3
InChI KeyCNGTXGHYZBQUQS-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Ether
  • Dialkyl ether
  • Acetal
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Industrial application:

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.19 g/LALOGPS
logP1.59ALOGPS
logP2.09ChemAxon
logS-3ALOGPS
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area27.69 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity59.36 m³·mol⁻¹ChemAxon
Polarizability24 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000g-9500000000-668bd56c3e48e7edd8d6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01ox-9550000000-696d58ef21e1148e1a37Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9300000000-5389f35a10ad898b85e6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-f6b628ddd3227dd835aaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-4960000000-bc3c404d634d8929822aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0aor-9820000000-9f3f2230ae6587dbde94Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9200000000-c669e3bba271612d296dSpectrum
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 IDFDB016130
KNApSAcK IDNot Available
Chemspider ID11248742
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound22235151
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
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.. .