Record Information
Version1.0
Creation date2010-04-08 22:12:40 UTC
Update date2015-07-20 23:33:13 UTC
Primary IDFDB016837
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name4-Methylphenyl 3-methylbutanoate
Description4-Methylphenyl 3-methylbutanoate, also known as p-tolyl 3-methylbutyrate or fema 3387, 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 an extremely weak basic (essentially neutral) compound (based on its pKa). 4-Methylphenyl 3-methylbutanoate is a sweet, animal, and herbal tasting compound.
CAS Number55066-56-3
Structure
Thumb
Synonyms
SynonymSource
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
4-Methylphenyl 3-methylbutanoatedb_source
Cresyl 3-methylbutanoate, p-biospider
Cresyl isovalerate, p-biospider
Methylphenyl 3-methylbutyrate, p-biospider
P-cresyl isovaleratebiospider
p-tolyl 3-methylbutyratebiospider
Tolyl 3-methylbutyrate, p-biospider
Tolyl isovalerate, p-biospider
Predicted 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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC12H16O2
IUPAC name4-methylphenyl 3-methylbutanoate
InChI IdentifierInChI=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
Isomeric SMILESCC(C)CC(=O)OC1=CC=C(C)C=C1
Average Molecular Weight192.2542
Monoisotopic Molecular Weight192.115029756
Classification
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 ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 74.97%; H 8.39%; O 16.64%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9800000000-ae3fe62535d29d3a9e9eJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9800000000-ae3fe62535d29d3a9e9eJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9600000000-128c735851478233eccfJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-4900000000-1cca1baad3c2c497f478JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-9500000000-8c0193b9db30b3003ee7JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9100000000-e88072540d415f714cecJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-18ff67f120e11ccccd16JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-1900000000-214c64d987ffb62e0c0bJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-8900000000-458bea00cfa507c35dc7JSpectraViewer
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID62092
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37709
CRC / DFC (Dictionary of Food Compounds) IDDXH45-J:KTL75-J
EAFUS ID3694
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1032831
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
tobacco
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
animal
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
herbal
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference