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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:30:39 UTC
Update Date2022-03-07 02:54:32 UTC
HMDB IDHMDB0035503
Secondary Accession Numbers
  • HMDB35503
Metabolite Identification
Common NamePseudoisoeugenol 2-methylbutanoate
DescriptionPseudoisoeugenol 2-methylbutanoate 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. Pseudoisoeugenol 2-methylbutanoate has been detected, but not quantified in, a few different foods, such as anises (Pimpinella anisum), fats and oils, and herbs and spices. This could make pseudoisoeugenol 2-methylbutanoate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Pseudoisoeugenol 2-methylbutanoate.
Structure
Data?1563862730
Synonyms
ValueSource
Pseudoisoeugenol 2-methylbutanoic acidGenerator
4-Methoxy-2-(prop-1-en-1-yl)phenyl 2-methylbutanoic acidHMDB
Chemical FormulaC15H20O3
Average Molecular Weight248.3175
Monoisotopic Molecular Weight248.141244506
IUPAC Name4-methoxy-2-[(1E)-prop-1-en-1-yl]phenyl 2-methylbutanoate
Traditional Name4-methoxy-2-[(1E)-prop-1-en-1-yl]phenyl 2-methylbutanoate
CAS Registry Number58989-20-1
SMILES
CCC(C)C(=O)OC1=CC=C(OC)C=C1\C=C\C
InChI Identifier
InChI=1S/C15H20O3/c1-5-7-12-10-13(17-4)8-9-14(12)18-15(16)11(3)6-2/h5,7-11H,6H2,1-4H3/b7-5+
InChI KeyYARRWVYKHJNVHX-FNORWQNLSA-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
  • Fatty acid ester
  • Monocyclic benzene moiety
  • Fatty acyl
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Ether
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility4.35 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.012 g/LALOGPS
logP4.69ALOGPS
logP4.23ChemAxon
logS-4.3ALOGPS
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity72.82 m³·mol⁻¹ChemAxon
Polarizability28.22 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]+163.14231661259
DarkChem[M-H]-160.53331661259
DeepCCS[M+H]+163.09730932474
DeepCCS[M-H]-160.73930932474
DeepCCS[M-2H]-193.62430932474
DeepCCS[M+Na]+169.1930932474
AllCCS[M+H]+159.432859911
AllCCS[M+H-H2O]+155.732859911
AllCCS[M+NH4]+162.732859911
AllCCS[M+Na]+163.732859911
AllCCS[M-H]-163.332859911
AllCCS[M+Na-2H]-163.732859911
AllCCS[M+HCOO]-164.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Pseudoisoeugenol 2-methylbutanoateCCC(C)C(=O)OC1=CC=C(OC)C=C1\C=C\C2597.0Standard polar33892256
Pseudoisoeugenol 2-methylbutanoateCCC(C)C(=O)OC1=CC=C(OC)C=C1\C=C\C1850.6Standard non polar33892256
Pseudoisoeugenol 2-methylbutanoateCCC(C)C(=O)OC1=CC=C(OC)C=C1\C=C\C1843.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Pseudoisoeugenol 2-methylbutanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-08g0-6910000000-c76d4287ce57eaddf3d32017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pseudoisoeugenol 2-methylbutanoate 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 - Pseudoisoeugenol 2-methylbutanoate 10V, Positive-QTOFsplash10-0002-3390000000-c254ee7640a262a67e382016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pseudoisoeugenol 2-methylbutanoate 20V, Positive-QTOFsplash10-0002-9740000000-d5c3a8b6e64c977272b32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pseudoisoeugenol 2-methylbutanoate 40V, Positive-QTOFsplash10-0ap0-9200000000-7925299589962de1f7272016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pseudoisoeugenol 2-methylbutanoate 10V, Negative-QTOFsplash10-0002-0290000000-13e6f5194ff6b707e3fc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pseudoisoeugenol 2-methylbutanoate 20V, Negative-QTOFsplash10-0002-3790000000-0915b7a23fbe4f21cc6b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pseudoisoeugenol 2-methylbutanoate 40V, Negative-QTOFsplash10-0a4j-3900000000-2b3b747ed264650cb7552016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pseudoisoeugenol 2-methylbutanoate 10V, Positive-QTOFsplash10-0002-0190000000-1cc129f796ea6c53d10f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pseudoisoeugenol 2-methylbutanoate 20V, Positive-QTOFsplash10-0002-2950000000-a421122a308a30b740212021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pseudoisoeugenol 2-methylbutanoate 40V, Positive-QTOFsplash10-015a-4900000000-35d7fbbb80f911dccbff2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pseudoisoeugenol 2-methylbutanoate 10V, Negative-QTOFsplash10-0002-9640000000-47935151a8fd2f68ab902021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pseudoisoeugenol 2-methylbutanoate 20V, Negative-QTOFsplash10-0002-2900000000-110464f37b407c52525e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pseudoisoeugenol 2-methylbutanoate 40V, Negative-QTOFsplash10-0a4i-9000000000-413371344a1faf8b0e4f2021-09-23Wishart 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 IDFDB014192
KNApSAcK IDC00057460
Chemspider ID10229612
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14056365
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1623881
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.. .