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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:19 UTC
Update Date2023-02-21 17:21:57 UTC
HMDB IDHMDB0032348
Secondary Accession Numbers
  • HMDB32348
Metabolite Identification
Common NameIsoeugenyl acetate
DescriptionIsoeugenyl acetate, also known as acetylated isoeugenol, 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. Based on a literature review a significant number of articles have been published on Isoeugenyl acetate.
Structure
Data?1677000117
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 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
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
Ontology
Physiological effect
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+152.07731661259
DarkChem[M-H]-148.531661259
DeepCCS[M+H]+150.4430932474
DeepCCS[M-H]-148.08230932474
DeepCCS[M-2H]-181.14830932474
DeepCCS[M+Na]+156.53330932474
AllCCS[M+H]+145.632859911
AllCCS[M+H-H2O]+141.532859911
AllCCS[M+NH4]+149.532859911
AllCCS[M+Na]+150.632859911
AllCCS[M-H]-148.132859911
AllCCS[M+Na-2H]-148.632859911
AllCCS[M+HCOO]-149.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Isoeugenyl acetateCOC1=C(OC(C)=O)C=CC(\C=C\C)=C12490.3Standard polar33892256
Isoeugenyl acetateCOC1=C(OC(C)=O)C=CC(\C=C\C)=C11614.6Standard non polar33892256
Isoeugenyl acetateCOC1=C(OC(C)=O)C=CC(\C=C\C)=C11610.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Isoeugenyl acetate EI-B (Non-derivatized)splash10-03di-5900000000-b016880787407ead4e152017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isoeugenyl acetate EI-B (Non-derivatized)splash10-03di-5900000000-b016880787407ead4e152018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoeugenyl acetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-03dl-3900000000-e9a2bb0bfc853576f1862017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoeugenyl acetate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoeugenyl acetate 10V, Positive-QTOFsplash10-0a4i-1980000000-b62734ea6493b60906ff2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoeugenyl acetate 20V, Positive-QTOFsplash10-05mk-1920000000-6cb4f4e6032f2f0d58fb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoeugenyl acetate 40V, Positive-QTOFsplash10-00ke-8900000000-4e32f0005fdfdb74e9462016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoeugenyl acetate 10V, Negative-QTOFsplash10-0a4i-3690000000-009a9fde561c4884d6112016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoeugenyl acetate 20V, Negative-QTOFsplash10-0bta-3920000000-b6369742b029d118a0b82016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoeugenyl acetate 40V, Negative-QTOFsplash10-0a4m-7900000000-23cafc9fae67f8e066222016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoeugenyl acetate 10V, Negative-QTOFsplash10-0a4i-1390000000-2733c8d083b74a3915f32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoeugenyl acetate 20V, Negative-QTOFsplash10-0a4i-9810000000-1092c43d3715b985cf952021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoeugenyl acetate 40V, Negative-QTOFsplash10-0a4m-9100000000-af4c260876c1b843bce62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoeugenyl acetate 10V, Positive-QTOFsplash10-0a4i-0960000000-92136bd4d6b353bb495b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoeugenyl acetate 20V, Positive-QTOFsplash10-001i-0900000000-a92d6b25ab35a254ab622021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoeugenyl acetate 40V, Positive-QTOFsplash10-002f-9500000000-148ab827d056fcdd074f2021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
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
FooDB 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 ID86583
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents 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.. .