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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:58:06 UTC
Update Date2023-02-21 17:25:58 UTC
HMDB IDHMDB0037709
Secondary Accession Numbers
  • HMDB37709
Metabolite Identification
Common Name4-Methylphenyl 3-methylbutanoate
Description4-Methylphenyl 3-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. 4-Methylphenyl 3-methylbutanoate is a sweet, animal, and herbal tasting compound. Based on a literature review very few articles have been published on 4-Methylphenyl 3-methylbutanoate.
Structure
Data?1677000358
Synonyms
ValueSource
4-Methylphenyl 3-methylbutanoic acidGenerator
Butanoic acid, 3-methyl-, 4-methylphenyl esterHMDB
FEMA 3387HMDB
Isovaleric acid P-tolyl esterHMDB
P-Cresyl 3-methylbutanoateHMDB
P-Cresyl isovalerateHMDB
P-Methylphenyl 3-methylbutyrateHMDB
P-Tolyl 3-methylbutyrateHMDB
P-Tolyl isovalerateHMDB
P-Tolyl-3-methylbutyrateHMDB
Chemical FormulaC12H16O2
Average Molecular Weight192.2542
Monoisotopic Molecular Weight192.115029756
IUPAC Name4-methylphenyl 3-methylbutanoate
Traditional Name4-methylphenyl 3-methylbutanoate
CAS Registry Number55066-56-3
SMILES
CC(C)CC(=O)OC1=CC=C(C)C=C1
InChI Identifier
InChI=1S/C12H16O2/c1-9(2)8-12(13)14-11-6-4-10(3)5-7-11/h4-7,9H,8H2,1-3H3
InChI KeyMVDPTWHTUYDLTL-UHFFFAOYSA-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
  • Toluene
  • Fatty acid ester
  • Fatty acyl
  • Monocyclic benzene moiety
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • 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 PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.037 g/LALOGPS
logP3.19ALOGPS
logP3.53ChemAxon
logS-3.7ALOGPS
pKa (Strongest Basic)-7.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity56.01 m³·mol⁻¹ChemAxon
Polarizability21.86 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]+146.98631661259
DarkChem[M-H]-144.04131661259
DeepCCS[M+H]+147.4630932474
DeepCCS[M-H]-145.130932474
DeepCCS[M-2H]-180.1830932474
DeepCCS[M+Na]+155.4330932474
AllCCS[M+H]+142.732859911
AllCCS[M+H-H2O]+138.732859911
AllCCS[M+NH4]+146.432859911
AllCCS[M+Na]+147.532859911
AllCCS[M-H]-146.832859911
AllCCS[M+Na-2H]-147.632859911
AllCCS[M+HCOO]-148.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Methylphenyl 3-methylbutanoateCC(C)CC(=O)OC1=CC=C(C)C=C11865.8Standard polar33892256
4-Methylphenyl 3-methylbutanoateCC(C)CC(=O)OC1=CC=C(C)C=C11379.9Standard non polar33892256
4-Methylphenyl 3-methylbutanoateCC(C)CC(=O)OC1=CC=C(C)C=C11429.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 4-Methylphenyl 3-methylbutanoate EI-B (Non-derivatized)splash10-0a4i-9800000000-ae3fe62535d29d3a9e9e2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4-Methylphenyl 3-methylbutanoate EI-B (Non-derivatized)splash10-0a4i-9800000000-ae3fe62535d29d3a9e9e2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Methylphenyl 3-methylbutanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9600000000-128c735851478233eccf2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Methylphenyl 3-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 - 4-Methylphenyl 3-methylbutanoate 10V, Positive-QTOFsplash10-0006-4900000000-1cca1baad3c2c497f4782016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylphenyl 3-methylbutanoate 20V, Positive-QTOFsplash10-0a4l-9500000000-8c0193b9db30b3003ee72016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylphenyl 3-methylbutanoate 40V, Positive-QTOFsplash10-0a4l-9100000000-e88072540d415f714cec2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylphenyl 3-methylbutanoate 10V, Negative-QTOFsplash10-0006-0900000000-18ff67f120e11ccccd162016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylphenyl 3-methylbutanoate 20V, Negative-QTOFsplash10-0a4i-1900000000-214c64d987ffb62e0c0b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylphenyl 3-methylbutanoate 40V, Negative-QTOFsplash10-0a4i-8900000000-458bea00cfa507c35dc72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylphenyl 3-methylbutanoate 10V, Negative-QTOFsplash10-0a4l-0900000000-515f37b574ea831f064a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylphenyl 3-methylbutanoate 20V, Negative-QTOFsplash10-0a4i-3900000000-1e730cbeba623c6b5e102021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylphenyl 3-methylbutanoate 40V, Negative-QTOFsplash10-0a4i-6900000000-f991a4ca9e7f0ef11cf82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylphenyl 3-methylbutanoate 10V, Positive-QTOFsplash10-0006-6900000000-7fac358b2af9a67f3b5d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylphenyl 3-methylbutanoate 20V, Positive-QTOFsplash10-0a5c-9400000000-727f7ce42349e203068d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylphenyl 3-methylbutanoate 40V, Positive-QTOFsplash10-0006-9000000000-e8ee48c97a0eae3c05862021-09-22Wishart 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 IDFDB016837
KNApSAcK IDNot Available
Chemspider ID55929
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound62092
PDB IDNot Available
ChEBI IDNot Available
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .