ISOEUGENYL ACETATE (CHEM006182)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:10:59 UTC
Update Date2016-11-09 01:09:41 UTC
Accession NumberCHEM006182
Identification
Common NameISOEUGENYL ACETATE
ClassSmall Molecule
DescriptionA phenylpropanoid that is the acetate ester of trans-isoeugenol.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
(e)-Isoeugenyl acetateChEBI
Acetylated isoeugenolChEBI
trans-Isoeugenol acetateChEBI
(e)-Isoeugenyl acetic acidGenerator
trans-Isoeugenol acetic acidGenerator
Isoeugenyl acetic acidGenerator
2-Methoxy-4-(1-propenyl)phenyl acetateHMDB
2-Methoxy-4-prop-1-enylphenyl acetateHMDB
2-Methoxy-4-propenylphenyl acetateHMDB
4-Acetoxy-3-methoxy-1-(1-propen-1-yl)benzeneHMDB
4-Acetoxy-3-methoxy-1-propenylbenzeneHMDB
AcetisoeugenolHMDB
Acetyl isoeugenolHMDB
AcetylisoeugenolHMDB
Isoeugenol, acetateHMDB
IsoeugenylacetateHMDB
Phenol, 2-methoxy-4-(1-propen-1-yl)-, 1-acetateHMDB
Phenol, 2-methoxy-4-(1-propenyl)-, acetateHMDB
Phenol, 2-methoxy-4-propenyl-, acetateHMDB
Isoeugenol acetateHMDB
Isoeugenol acetic acidHMDB
Isoeugenyl acetateMeSH
Chemical FormulaC12H14O3
Average Molecular Mass206.238 g/mol
Monoisotopic Mass206.094 g/mol
CAS Registry Number93-29-8
IUPAC Name2-methoxy-4-[(1E)-prop-1-en-1-yl]phenyl acetate
Traditional Name2-methoxy-4-[(1E)-prop-1-en-1-yl]phenyl acetate
SMILESCOC1=C(OC(C)=O)C=CC(\C=C\C)=C1
InChI IdentifierInChI=1S/C12H14O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h4-8H,1-3H3/b5-4+
InChI KeyIUSBVFZKQJGVEP-SNAWJCMRSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol esters
Sub ClassNot Available
Direct ParentPhenol esters
Alternative Parents
Substituents
  • Phenol ester
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Styrene
  • Phenol ether
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Ether
  • Organic oxygen compound
  • Organooxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • 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 Solubility0.072 g/LALOGPS
logP3.38ALOGPS
logP2.55ChemAxon
logS-3.5ALOGPS
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity59.01 m³·mol⁻¹ChemAxon
Polarizability22.36 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-03di-5900000000-b016880787407ead4e15Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-03di-5900000000-b016880787407ead4e15Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03dl-3900000000-e9a2bb0bfc853576f186Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-1980000000-b62734ea6493b60906ffSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05mk-1920000000-6cb4f4e6032f2f0d58fbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00ke-8900000000-4e32f0005fdfdb74e946Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-3690000000-009a9fde561c4884d611Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0bta-3920000000-b6369742b029d118a0b8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4m-7900000000-23cafc9fae67f8e06622Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-1390000000-2733c8d083b74a3915f3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9810000000-1092c43d3715b985cf95Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4m-9100000000-af4c260876c1b843bce6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0960000000-92136bd4d6b353bb495bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0900000000-a92d6b25ab35a254ab62Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002f-9500000000-148ab827d056fcdd074fSpectrum
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 IDHMDB0032348
FooDB IDFDB009644
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID765093
ChEBI ID86583
PubChem Compound ID876160
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. EAFUS: Everything Added to Food in the United States.