Posted inUncategorized

1-Benzyloxy-1-(2-methoxyethoxy)ethane

July 21, 2017
Common Name

1-Benzyloxy-1-(2-methoxyethoxy)ethane Description

1-Benzyloxy-1-(2-methoxyethoxy)ethane is a flavouring ingredient. Structure

MOLSDFPDBSMILESInChI

Structure for HMDB37135 (1-Benzyloxy-1-(2-methoxyethoxy)ethane)

Synonyms

Value Source 5-iodo-Indirubin-3 -monoximeHMDB 5-iodo-Indirubin-3'-monoximeHMDB Acetaldehyde benzyl b-methoxyethyl acetalHMDB Benzyl methoxyethyl acetalHMDB FEMA 2148HMDB

Chemical Formlia

C12H18O3 Average Molecliar Weight

210.2695 Monoisotopic Molecliar Weight

210.125594442 IUPAC Name

{[1-(2-methoxyethoxy)ethoxy]methyl}benzene Traditional Name

{[1-(2-methoxyethoxy)ethoxy]methyl}benzene CAS Registry Number

7492-39-9 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 Key

CNGTXGHYZBQUQS-UHFFFAOYSA-N Chemical Taxonomy Description

This compound 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. Kingdom

Organic compounds Super Class

Benzenoids Class

Benzene and substituted derivatives Sub Class

Not Available Direct Parent

Benzene and substituted derivatives Alternative Parents

  • Dialkyl ethers
  • Acetals
  • Hydrocarbon derivatives

    • Substituents

  • Monocyclic benzene moiety
  • Ether
  • Dialkyl ether
  • Acetal
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound

    • Molecliar Framework

    Aromatic homomonocyclic compounds External Descriptors

    Not Available Ontology Status

    Expected but not Quantified Origin

  • Food

    • Biofunction

  • Nutrient

    • Application

  • Flavoring Agent

    • Cellliar locations

  • Cytoplasm
  • Extracellliar

    • Physical Properties State

    Not Available Experimental Properties

    Property Value Reference Melting PointNot AvailableNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility0.19 mg/mLALOGPS logP1.59ALOGPS logP2.09ChemAxon logS-3ALOGPS pKa (Strongest Basic)-3.8ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count3ChemAxon Hydrogen Donor Count0ChemAxon Polar Surface Area27.69 Å2ChemAxon Rotatable Bond Count7ChemAxon Refractivity59.36 m3·mol-1ChemAxon Polarizability24 Å3ChemAxon Number of Rings1ChemAxon Bioavailability1ChemAxon Rlie of FiveYesChemAxon Ghose FilterYesChemAxon Vebers RlieYesChemAxon MDDR-like RlieYesChemAxon

    Spectra Spectra

    Spectrum Type Description Splash Key Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available

    Biological Properties Cellliar Locations

  • Cytoplasm
  • Extracellliar

    • Biofluid Locations

    Not Available Tissue Location

    Not Available Pathways

    Not Available Normal Concentrations Not Available Abnormal Concentrations

    Not Available Associated Disorders and Diseases Disease References

    None Associated OMIM IDs

    None External Links DrugBank ID

    Not Available DrugBank Metabolite ID

    Not Available Phenol Explorer Compound ID

    Not Available Phenol Explorer Metabolite ID

    Not Available FoodDB ID

    FDB016130 KNApSAcK ID

    Not Available Chemspider ID

    11248742 KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB37135 Metagene Link

    HMDB37135 METLIN ID

    Not Available PubChem Compound

    22235151 PDB ID

    Not Available ChEBI ID

    Not Available

    Product: Nomifensine

    References Synthesis Reference Not 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.. .

    PMID: 18506437

    Last updated on