Canmetcon
Record Information
Version1.0
Creation date2010-04-08 22:09:11 UTC
Update date2018-05-28 22:23:51 UTC
Primary IDFDB010564
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(2-Methoxyethyl)benzene
DescriptionFlavouring ingredient. Isolated from the famine food Pandanus odoratissimus.
CAS Number3558-60-9
Structure
Thumb
Synonyms
SynonymSource
(2-Methoxyethyl)-benzeneHMDB
(2-Methoxyethyl)benzene, 9ciHMDB
1-Methoxy-2-phenylethaneHMDB
2-Methoxy-ethyl-benzeneHMDB
2-Phenethyl methyl etherHMDB
2-Phenylethyl methyl etherHMDB
beta-Phenylethyl methyl etherHMDB
Ether, methyl phenethylHMDB
FEMA 3198HMDB
Kedwa etherHMDB
Kewda etherHMDB
Methyl 2-phenethyl etherHMDB
Methyl phenethyl etherHMDB
Methyl phenethyl oxideHMDB
Methyl phenyl ethyl etherHMDB
Methyl phenylethyl etherHMDB
Phenethyl methyl etherHMDB
Phenylethyl methyl etherHMDB
(2-Methoxyethyl)benzene, 9CIdb_source
β-phenylethyl methyl etherbiospider
2-methoxy-ethyl-benzenebiospider
Benzene, (2-methoxyethyl)-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.25 g/LALOGPS
logP2.17ALOGPS
logP2.14ChemAxon
logS-2.7ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity42.38 m³·mol⁻¹ChemAxon
Polarizability15.99 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC9H12O
IUPAC name(2-methoxyethyl)benzene
InChI IdentifierInChI=1S/C9H12O/c1-10-8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChI KeyCQLYXIUHVFRXLT-UHFFFAOYSA-N
Isomeric SMILESCOCCC1=CC=CC=C1
Average Molecular Weight136.191
Monoisotopic Molecular Weight136.088815006
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
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 79.37%; H 8.88%; O 11.75%DFC
Melting PointNot Available
Boiling PointBp25 100-105°DFC
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 Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0002-9200000000-f99e8bfe8490bea5575bView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0002-9200000000-f99e8bfe8490bea5575bView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0005-9300000000-9192809fa0c747de3c03View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-fd116d0cc8e901806e44View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4r-1900000000-496a5b441c7e5fae80c4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-9500000000-8843d5a219e995b20cabView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-9526f50c2bcfe8cbde73View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-1900000000-8648602419c79c6175d6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kei-9500000000-14cc19d48eeed084b4feView in MoNA
ChemSpider ID18022
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID19089
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32621
CRC / DFC (Dictionary of Food Compounds) IDHDT74-H:FDH41-R
EAFUS ID2457
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1026251
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
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
floral
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
chrysanthemum
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
jasmin
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
metallic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rose
  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