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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:31:11 UTC
Update Date2023-02-21 17:25:45 UTC
HMDB IDHMDB0037277
Secondary Accession Numbers
  • HMDB37277
Metabolite Identification
Common NameIsoeugenol formate
DescriptionIsoeugenol formate belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. Isoeugenol formate is a sweet, clove, and green tasting compound. Based on a literature review very few articles have been published on Isoeugenol formate.
Structure
Data?1677000345
Synonyms
ValueSource
Isoeugenol formic acidGenerator
2-Methoxy-4-(1-propen-1-yl)phenyl formateHMDB
2-Methoxy-4-(1-propenyl)phenyl formateHMDB
2-Methoxy-4-propenylphenyl formateHMDB
4-(1-Propen-1-yl)-2-methoxyphenyl formateHMDB
FEMA 2474HMDB
Isoeugenyl formateHMDB
Phenol, 2-methoxy-4-(1-propenyl)-, formateHMDB
Phenol, 2-methoxy-4-propenyl, formateHMDB
2-Methoxy-4-[(1Z)-prop-1-en-1-yl]phenyl formic acidGenerator
Chemical FormulaC11H12O3
Average Molecular Weight192.2112
Monoisotopic Molecular Weight192.07864425
IUPAC Name2-methoxy-4-[(1Z)-prop-1-en-1-yl]phenyl formate
Traditional Name2-methoxy-4-[(1Z)-prop-1-en-1-yl]phenyl formate
CAS Registry Number7774-96-1
SMILES
COC1=C(OC=O)C=CC(\C=C/C)=C1
InChI Identifier
InChI=1S/C11H12O3/c1-3-4-9-5-6-10(14-8-12)11(7-9)13-2/h3-8H,1-2H3/b4-3-
InChI KeyQUUXIMKMPYPPDM-ARJAWSKDSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol ethers
Sub ClassAnisoles
Direct ParentAnisoles
Alternative Parents
Substituents
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Styrene
  • 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
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point282.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0The Good Scents Company Information System
LogP2.330 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.082 g/LALOGPS
logP3.16ALOGPS
logP2.5ChemAxon
logS-3.4ALOGPS
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity54.52 m³·mol⁻¹ChemAxon
Polarizability20.03 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]+144.60131661259
DarkChem[M-H]-140.80131661259
DeepCCS[M+H]+141.76430932474
DeepCCS[M-H]-139.17630932474
DeepCCS[M-2H]-174.68930932474
DeepCCS[M+Na]+149.94330932474
AllCCS[M+H]+141.932859911
AllCCS[M+H-H2O]+137.632859911
AllCCS[M+NH4]+145.832859911
AllCCS[M+Na]+146.932859911
AllCCS[M-H]-142.832859911
AllCCS[M+Na-2H]-143.432859911
AllCCS[M+HCOO]-144.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Isoeugenol formateCOC1=C(OC=O)C=CC(\C=C/C)=C12495.8Standard polar33892256
Isoeugenol formateCOC1=C(OC=O)C=CC(\C=C/C)=C11559.0Standard non polar33892256
Isoeugenol formateCOC1=C(OC=O)C=CC(\C=C/C)=C11646.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Isoeugenol formate GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-0900000000-6b15f8fa2dd9126993c42017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoeugenol formate 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 formate 10V, Positive-QTOFsplash10-0006-0900000000-d2f573c99e30f54c14832016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoeugenol formate 20V, Positive-QTOFsplash10-0007-2900000000-f9b5b475e48dd47d22aa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoeugenol formate 40V, Positive-QTOFsplash10-00l7-9800000000-201bea885a4e3b6d05922016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoeugenol formate 10V, Negative-QTOFsplash10-0006-0900000000-5faa45acd6ecc52fc2b82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoeugenol formate 20V, Negative-QTOFsplash10-0006-2900000000-b83e6da40a341f1d8bf62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoeugenol formate 40V, Negative-QTOFsplash10-0006-9500000000-74dcc7c758163fee74d22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoeugenol formate 10V, Positive-QTOFsplash10-00m0-0900000000-8c607c1541e02dba67bb2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoeugenol formate 20V, Positive-QTOFsplash10-001i-0900000000-6ffbd4cc538d0dbb8afe2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoeugenol formate 40V, Positive-QTOFsplash10-016r-8900000000-40ebda1d4df639fee53f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoeugenol formate 10V, Negative-QTOFsplash10-03dm-0900000000-e311db4bf15032428d422021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoeugenol formate 20V, Negative-QTOFsplash10-000t-0900000000-d6b1a0f1a1627dcbae092021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoeugenol formate 40V, Negative-QTOFsplash10-00kv-6900000000-a6357e854afd98fdda9b2021-09-24Wishart 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 IDFDB016295
KNApSAcK IDNot Available
Chemspider ID20127079
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound20831812
PDB IDNot Available
ChEBI ID173925
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1023541
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.. .