(Z)-Methyl isoeugenol (CHEM028350)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 00:23:44 UTC
Update Date2016-11-09 01:18:40 UTC
Accession NumberCHEM028350
Identification
Common Name(Z)-Methyl isoeugenol
ClassSmall Molecule
Description
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(Z)-Methyl isoeugenolChEBI
cis-4-Propenyl veratroleChEBI
cis-Methyl isoeugenolChEBI
(e)-Methyl eugenolHMDB
(e)-Methyl isoeugenolHMDB
1,2-Dimethoxy-4-(1-propenyl)benzene, 9ciHMDB
1,2-Dimethoxy-4-propenyl-(e)-benzeneHMDB
1,2-Dimethoxy-4-propenyl-benzeneHMDB
1,2-Dimethoxy-4-propenylbenzeneHMDB
1,3,4-Isoeugenol methyl etherHMDB
1-(3,4-Dimethoxyphenyl)-1-propeneHMDB
1-Veratryl-1-propeneHMDB
3,4-DimethoxypropenylbenzeneHMDB
4-(1-Propenyl)veratroleHMDB
4-Propenyl-1,2-dimethoxybenzeneHMDB
4-PropenylveratroleHMDB
4-trans-PropenylveratroleHMDB
FEMA 2476HMDB
Isoeugenol methyl etherHMDB
Isoeugenyl methyl etherHMDB
IsohomogenolHMDB
IsomethyleugenolHMDB, MeSH
Methyl isoeugenolHMDB, MeSH
O-MethylisoeugenolHMDB
trans-4-PropenylveratroleHMDB
trans-IsomethyleugenolHMDB, MeSH
trans-Methyl isoeugenolHMDB
1,2-Dimethoxy-4-(1-e-propenyl)benzeneMeSH, HMDB
1,2-Dimethoxy-4-(1-propenyl)benzeneMeSH, HMDB
1,2-Dimethoxy-4-(1-Z-propenyl)benzeneMeSH, HMDB
Isomethyleugenol, (e)-isomerMeSH, HMDB
Isomethyleugenol, (Z)-isomerMeSH, HMDB
MethylisoeugenolMeSH
Chemical FormulaC11H14O2
Average Molecular Mass178.228 g/mol
Monoisotopic Mass178.099 g/mol
CAS Registry Number6380-24-1
IUPAC Name1,2-dimethoxy-4-[(1Z)-prop-1-en-1-yl]benzene
Traditional Name(Z)-methyl isoeugenol
SMILESCOC1=C(OC)C=C(\C=C/C)C=C1
InChI IdentifierInChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4-8H,1-3H3/b5-4-
InChI KeyNNWHUJCUHAELCL-PLNGDYQASA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassMethoxybenzenes
Direct ParentDimethoxybenzenes
Alternative Parents
Substituents
  • O-dimethoxybenzene
  • Dimethoxybenzene
  • Phenoxy compound
  • Styrene
  • Phenol ether
  • Anisole
  • Alkyl aryl ether
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.16 g/LALOGPS
logP3.47ALOGPS
logP2.78ChemAxon
logS-3ALOGPS
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity54.34 m³·mol⁻¹ChemAxon
Polarizability19.92 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03fs-1900000000-3d41a0d29a7363963fbbSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-1b4a5c893c8cb3d52797Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-2900000000-dd43f9e1c8e86b7ba6ffSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9500000000-20fd1ba2b53cc59be2eaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-13d0af68ffab1cb5c56dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0900000000-02afbb666cbaaa0c075eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-07cr-4900000000-6a705aba56bdf50c3728Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-cde372377d8e900ad3a3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fb9-0900000000-28cc89aae8d7b76189deSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-9400000000-219c0ddce8933e6a09c3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-583273c8100f9e55b4bdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004j-0900000000-75e41d1bbbb423dac95fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-02u9-9800000000-aa3ed6a53e37b0107f0eSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0041553
FooDB IDFDB021536
Phenol Explorer IDNot Available
KNApSAcK IDC00050779
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkMethyl isoeugenol
Chemspider ID21242881
ChEBI ID50550
PubChem Compound ID1549045
Kegg Compound IDC10478
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Cartus AT, Merz KH, Schrenk D: Metabolism of methylisoeugenol in liver microsomes of human, rat, and bovine origin. Drug Metab Dispos. 2011 Sep;39(9):1727-33. doi: 10.1124/dmd.111.038851. Epub 2011 Jun 1.
2. Pande C, Tewari G, Singh C, Singh S, Padalia RC: Chemical composition of the essential oil of Feronia elephantum Correa. Nat Prod Res. 2010 Nov;24(19):1807-10. doi: 10.1080/14786411003752078.
3. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.