Record Information
Version1.0
Creation date2010-04-08 22:12:15 UTC
Update date2015-07-20 23:25:49 UTC
Primary IDFDB016130
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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 mild, sweet, and fruity tasting compound.
CAS Number7492-39-9
Structure
Thumb
Synonyms
SynonymSource
5-Iodo-indirubin-3 -monoximeHMDB
5-Iodo-indirubin-3'-monoximeHMDB
Acetaldehyde benzyl b-methoxyethyl acetalHMDB
Benzyl methoxyethyl acetalHMDB
FEMA 2148HMDB
5-iodo-Indirubin-3'-monoximebiospider
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 RuleYesChemAxon
Chemical FormulaC12H18O3
IUPAC name{[1-(2-methoxyethoxy)ethoxy]methyl}benzene
InChI IdentifierInChI=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
Isomeric SMILESCOCCOC(C)OCC1=CC=CC=C1
Average Molecular Weight210.2695
Monoisotopic Molecular Weight210.125594442
Classification
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:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 68.55%; H 8.63%; O 22.83%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000g-9500000000-668bd56c3e48e7edd8d6JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01ox-9550000000-696d58ef21e1148e1a37JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9300000000-5389f35a10ad898b85e6JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-f6b628ddd3227dd835aaJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-4960000000-bc3c404d634d8929822aJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0aor-9820000000-9f3f2230ae6587dbde94JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9200000000-c669e3bba271612d296dJSpectraViewer
ChemSpider ID11248742
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID22235151
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37135
CRC / DFC (Dictionary of Food Compounds) IDKOO05-U:KOO05-U
EAFUS ID328
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1011811
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
mild
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference