You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:58:02 UTC
Update Date2019-07-23 06:24:36 UTC
HMDB IDHMDB0037708
Secondary Accession Numbers
  • HMDB37708
Metabolite Identification
Common Namep-Tolyl isobutyrate
Descriptionp-Tolyl isobutyrate, also known as fema 3075 or paracresyl isobutyrate, 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. p-Tolyl isobutyrate is an extremely weak basic (essentially neutral) compound (based on its pKa). p-Tolyl isobutyrate is an animal, floral, and fruity tasting compound. Outside of the human body,.
Structure
Data?1563863076
Synonyms
ValueSource
p-Tolyl isobutyric acidGenerator
4-Methylphenyl 2-methylpropanoateHMDB
FEMA 3075HMDB
Isobutyric acid, p-tolyl esterHMDB
p-Cresyl isobutyrateHMDB
p-Methylphenyl 2-methylpropanoateHMDB
p-Methylphenyl isobutyrateHMDB
p-Tolyl 2-methylpropanoateHMDB
Para-tolyl isobutyrateHMDB
Paracresyl isobutyrateHMDB
Proapnoic acid, 2-methyl-, 4-methylphenyl esterHMDB
Propanoic acid, 2-methyl-, 4-methylphenyl esterHMDB
4-Methylphenyl 2-methylpropanoic acidGenerator
Chemical FormulaC11H14O2
Average Molecular Weight178.2277
Monoisotopic Molecular Weight178.099379692
IUPAC Name4-methylphenyl 2-methylpropanoate
Traditional Namep-tolyl isobutyrate
CAS Registry Number103-93-5
SMILES
CC(C)C(=O)OC1=CC=C(C)C=C1
InChI Identifier
InChI=1S/C11H14O2/c1-8(2)11(12)13-10-6-4-9(3)5-7-10/h4-8H,1-3H3
InChI KeyUPPSFGGDKACIKP-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
  • 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
Disposition

Biological location:

Source:

Role

Industrial application:

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.1 g/LALOGPS
logP2.84ALOGPS
logP3.34ChemAxon
logS-3.2ALOGPS
pKa (Strongest Basic)-7.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity51.43 m³·mol⁻¹ChemAxon
Polarizability20.12 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9700000000-7f3009ff6f506c7ee841Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9700000000-7f3009ff6f506c7ee841Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4l-9600000000-8c1a5cb3db7263b6169fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-3900000000-7a9ad8306d2aedd6038dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00fu-9300000000-1f3c1833b43ba805ab0cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05fu-9000000000-2ffcc75dbc17c85974deSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-6e7b0a2ac81982ca91d5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-1900000000-3ae02da818ce6df2050aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9600000000-95ac89d8b92f48c62e75Spectrum
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
FoodDB IDFDB016836
KNApSAcK IDNot Available
Chemspider ID7401
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7685
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH 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.. .