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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:07:54 UTC
Update Date2023-02-21 17:26:12 UTC
HMDB IDHMDB0037877
Secondary Accession Numbers
  • HMDB37877
Metabolite Identification
Common NameEugenyl formate
DescriptionEugenyl formate belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. Eugenyl formate is a dry, orris, and warm tasting compound. Based on a literature review very few articles have been published on Eugenyl formate.
Structure
Data?1677000372
Synonyms
ValueSource
Eugenyl formic acidGenerator
2-Methoxy-4-(2-propenyl)phenyl formateHMDB
4-(2-Propen-1-yl)-2-methoxyphenyl formateHMDB
4-(2-Propenyl)-2-methoxyphenyl formateHMDB
4-Allyl-2-methoxyphenol formateHMDB
4-Allyl-2-methoxyphenyl formateHMDB
Eugenol formateHMDB
FEMA 2473HMDB
Phenol, 2-methoxy-4-(2-propenyl)-, formateHMDB
Phenol, 4-allyl-2-methoxy-, formateHMDB
Phenol, 4-allyl-2-methoxy-, formate (ester)HMDB
2-Methoxy-4-(prop-2-en-1-yl)phenyl formic acidGenerator
Chemical FormulaC11H12O3
Average Molecular Weight192.2112
Monoisotopic Molecular Weight192.07864425
IUPAC Name2-methoxy-4-(prop-2-en-1-yl)phenyl formate
Traditional Nameeugenyl formate
CAS Registry Number10031-96-6
SMILES
COC1=C(OC=O)C=CC(CC=C)=C1
InChI Identifier
InChI=1S/C11H12O3/c1-3-4-9-5-6-10(14-8-12)11(7-9)13-2/h3,5-8H,1,4H2,2H3
InChI KeyJUTKIGGQRLHTJN-UHFFFAOYSA-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
  • Methoxybenzene
  • Anisole
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Ether
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • 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 Point270.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility339.9 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.962 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.25 g/LALOGPS
logP2.87ALOGPS
logP2.47ChemAxon
logS-2.9ALOGPS
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity53.45 m³·mol⁻¹ChemAxon
Polarizability20.07 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]+145.13831661259
DarkChem[M-H]-142.3731661259
DeepCCS[M+H]+138.94430932474
DeepCCS[M-H]-135.27230932474
DeepCCS[M-2H]-172.67430932474
DeepCCS[M+Na]+148.21330932474
AllCCS[M+H]+142.132859911
AllCCS[M+H-H2O]+137.932859911
AllCCS[M+NH4]+146.032859911
AllCCS[M+Na]+147.232859911
AllCCS[M-H]-142.232859911
AllCCS[M+Na-2H]-142.832859911
AllCCS[M+HCOO]-143.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Eugenyl formateCOC1=C(OC=O)C=CC(CC=C)=C12346.2Standard polar33892256
Eugenyl formateCOC1=C(OC=O)C=CC(CC=C)=C11475.9Standard non polar33892256
Eugenyl formateCOC1=C(OC=O)C=CC(CC=C)=C11557.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Eugenyl formate GC-MS (Non-derivatized) - 70eV, Positivesplash10-03fr-1900000000-7e1923d97b997bacb4672017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Eugenyl 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 - Eugenyl formate 10V, Positive-QTOFsplash10-0006-0900000000-eac704451b42d1abc1f72016-06-20Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eugenyl formate 20V, Positive-QTOFsplash10-0007-2900000000-468c3c148a0744c2e4a12016-06-20Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eugenyl formate 40V, Positive-QTOFsplash10-00lv-8900000000-0cdc4b5f3ee8a17ac10b2016-06-20Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eugenyl formate 10V, Negative-QTOFsplash10-0006-0900000000-038726776888bd320d3a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eugenyl formate 20V, Negative-QTOFsplash10-0006-2900000000-6fbe4e556bdc9ef283192016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eugenyl formate 40V, Negative-QTOFsplash10-0006-9500000000-a91be486daca0d7659622016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eugenyl formate 10V, Negative-QTOFsplash10-03dm-0900000000-20675cd2e88fd80eec6e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eugenyl formate 20V, Negative-QTOFsplash10-0012-0900000000-412a284147a32da260e82021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eugenyl formate 40V, Negative-QTOFsplash10-00kv-7900000000-f863f1a7be799450f1762021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eugenyl formate 10V, Positive-QTOFsplash10-000i-0900000000-11ea72e9c08227a92df92021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eugenyl formate 20V, Positive-QTOFsplash10-001r-0900000000-b1fd57bfc31b7fdc950d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eugenyl formate 40V, Positive-QTOFsplash10-00p3-7900000000-d06233777272e69493a72021-09-24Wishart 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 IDFDB017030
KNApSAcK IDNot Available
Chemspider ID23220
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound24835
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1023531
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.. .