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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:19 UTC
Update Date2019-07-23 06:10:52 UTC
HMDB IDHMDB0032348
Secondary Accession Numbers
  • HMDB32348
Metabolite Identification
Common NameIsoeugenyl acetate
DescriptionIsoeugenyl acetate is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]")
Structure
Data?1563862252
Synonyms
ValueSource
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
Chemical FormulaC12H14O3
Average Molecular Weight206.2378
Monoisotopic Molecular Weight206.094294314
IUPAC Name2-methoxy-4-[(1E)-prop-1-en-1-yl]phenyl acetate
Traditional Name2-methoxy-4-[(1E)-prop-1-en-1-yl]phenyl acetate
CAS Registry Number93-29-8
SMILES
COC1=C(OC(C)=O)C=CC(\C=C\C)=C1
InChI Identifier
InChI=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
DescriptionThis compound 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
ClassBenzene and substituted derivatives
Sub ClassPhenol esters
Direct ParentPhenol esters
Alternative Parents
Substituents
  • Phenol ester
  • Phenylpropene
  • Methoxybenzene
  • Styrene
  • Phenol ether
  • Anisole
  • Alkyl aryl ether
  • Acetate salt
  • Carboxylic acid ester
  • Ether
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot 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 RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-03di-5900000000-b016880787407ead4e15JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-03di-5900000000-b016880787407ead4e15JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03dl-3900000000-e9a2bb0bfc853576f186JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-1980000000-b62734ea6493b60906ffJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05mk-1920000000-6cb4f4e6032f2f0d58fbJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00ke-8900000000-4e32f0005fdfdb74e946JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-3690000000-009a9fde561c4884d611JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0bta-3920000000-b6369742b029d118a0b8JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4m-7900000000-23cafc9fae67f8e06622JSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB009644
KNApSAcK IDNot Available
Chemspider ID765093
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound876160
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .