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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:55:51 UTC
Update Date2022-03-07 02:53:59 UTC
HMDB IDHMDB0034135
Secondary Accession Numbers
  • HMDB34135
Metabolite Identification
Common NameIsoeugenol acetate
DescriptionIsoeugenol acetate 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. Isoeugenol acetate is a clove and spicy tasting compound. Based on a literature review a significant number of articles have been published on Isoeugenol acetate.
Structure
Data?1563862516
Synonyms
ValueSource
Isoeugenol acetic acidGenerator
FEMA 2470HMDB
Isoeugenol acetate (e)HMDB
Isoeugenyl acetateHMDB
2-Methoxy-4-[(1Z)-prop-1-en-1-yl]phenyl acetic acidGenerator
2-Methoxy-4-prop-1-enylphenyl acetateMeSH
Chemical FormulaC12H14O3
Average Molecular Weight206.2378
Monoisotopic Molecular Weight206.094294314
IUPAC Name2-methoxy-4-[(1Z)-prop-1-en-1-yl]phenyl acetate
Traditional Name2-methoxy-4-[(1Z)-prop-1-en-1-yl]phenyl acetate
CAS Registry Number5912-87-8
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-PLNGDYQASA-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 DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point79 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility114.7 mg/L @ 25 °C (est)The Good Scents Company Information System
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
Polarizability22.08 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]+151.25631661259
DarkChem[M-H]-147.34731661259
DeepCCS[M+H]+151.39830932474
DeepCCS[M-H]-149.0430932474
DeepCCS[M-2H]-182.07330932474
DeepCCS[M+Na]+157.49130932474
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
Isoeugenol acetateCOC1=C(OC(C)=O)C=CC(\C=C/C)=C12490.3Standard polar33892256
Isoeugenol acetateCOC1=C(OC(C)=O)C=CC(\C=C/C)=C11614.6Standard non polar33892256
Isoeugenol acetateCOC1=C(OC(C)=O)C=CC(\C=C/C)=C11610.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Isoeugenol acetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-03dl-3900000000-e9a2bb0bfc853576f1862017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoeugenol acetate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoeugenol 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 - Isoeugenol acetate 10V, Positive-QTOFsplash10-0a4i-1980000000-b62734ea6493b60906ff2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoeugenol acetate 20V, Positive-QTOFsplash10-05mk-1920000000-6cb4f4e6032f2f0d58fb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoeugenol acetate 40V, Positive-QTOFsplash10-00ke-8900000000-4e32f0005fdfdb74e9462016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoeugenol acetate 10V, Negative-QTOFsplash10-0a4i-3690000000-009a9fde561c4884d6112016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoeugenol acetate 20V, Negative-QTOFsplash10-0bta-3920000000-b6369742b029d118a0b82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoeugenol acetate 40V, Negative-QTOFsplash10-0a4m-7900000000-23cafc9fae67f8e066222016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoeugenol acetate 10V, Positive-QTOFsplash10-0a4i-0960000000-92136bd4d6b353bb495b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoeugenol acetate 20V, Positive-QTOFsplash10-001i-0900000000-a92d6b25ab35a254ab622021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoeugenol acetate 40V, Positive-QTOFsplash10-002f-9500000000-148ab827d056fcdd074f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoeugenol acetate 10V, Negative-QTOFsplash10-0a4i-1390000000-2733c8d083b74a3915f32021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoeugenol acetate 20V, Negative-QTOFsplash10-0a4i-9810000000-1092c43d3715b985cf952021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoeugenol acetate 40V, Negative-QTOFsplash10-0a4m-9100000000-af4c260876c1b843bce62021-09-24Wishart 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 IDFDB012409
KNApSAcK IDNot Available
Chemspider ID1363705
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound1715136
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1574641
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .