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Showing Compound 3-Methylbutyl phenylacetate (FDB013612)

Record Information
Version1.0
Creation date2010-04-08 22:10:49 UTC
Update date2019-11-26 03:08:42 UTC
Primary IDFDB013612
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-Methylbutyl phenylacetate
Description3-Methylbutyl phenylacetate belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. 3-Methylbutyl phenylacetate is a sweet, animal, and balsam tasting compound. 3-Methylbutyl phenylacetate is found, on average, in the highest concentration within peppermints (Mentha X piperita). This could make 3-methylbutyl phenylacetate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-Methylbutyl phenylacetate.
CAS Number102-19-2
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
3-Methylbutyl phenylacetic acidGenerator
3-Methylbutyl benzeneacetateHMDB
Acetic acid, phenyl-, isopentyl esterHMDB
Benzeneacetic acid, 3-methylbutyl esterHMDB
FEMA 2081HMDB
Isoamyl alpha-toluateHMDB
Isoamyl phenylacetateHMDB
Isopentyl alcohol, phenylacetateHMDB
Isopentyl phenylacetateHMDB
IsopentylphenylacetateHMDB
Phenylacetic acid isoamyl esterHMDB
Phenylacetic acid, 3-methylbutyl esterHMDB
Phenylacetic acid, isopentyl esterHMDB
3-Methylbutyl 2-phenylacetic acidGenerator
3-Methylbutyl phenylacetatedb_source
Predicted Properties
PropertyValueSource
Water Solubility0.019 g/LALOGPS
logP3.83ALOGPS
logP3.37ChemAxon
logS-4ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity60.56 m³·mol⁻¹ChemAxon
Polarizability24.05 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC13H18O2
IUPAC name3-methylbutyl 2-phenylacetate
InChI IdentifierInChI=1S/C13H18O2/c1-11(2)8-9-15-13(14)10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3
InChI KeyQWBQBUWZZBUFHN-UHFFFAOYSA-N
Isomeric SMILESCC(C)CCOC(=O)CC1=CC=CC=C1
Average Molecular Weight206.2808
Monoisotopic Molecular Weight206.13067982
Classification
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • 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

Route of exposure:

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 75.69%; H 8.79%; O 15.51%DFC
Melting PointNot Available
Boiling PointBp3 103°DFC
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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS3-Methylbutyl phenylacetate, non-derivatized, GC-MS Spectrumsplash10-0a4i-0290000000-1cc4ef40f78461a5ab88Spectrum
GC-MS3-Methylbutyl phenylacetate, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-e5998bc1f7c80cacb981Spectrum
GC-MS3-Methylbutyl phenylacetate, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-c806cd688d49ec7fcb4fSpectrum
GC-MS3-Methylbutyl phenylacetate, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-47d6d9280e951b61b4bfSpectrum
GC-MS3-Methylbutyl phenylacetate, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-dcdd64feb66cdbfaff3eSpectrum
GC-MS3-Methylbutyl phenylacetate, non-derivatized, GC-MS Spectrumsplash10-0a4i-0290000000-1cc4ef40f78461a5ab88Spectrum
GC-MS3-Methylbutyl phenylacetate, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-e5998bc1f7c80cacb981Spectrum
GC-MS3-Methylbutyl phenylacetate, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-c806cd688d49ec7fcb4fSpectrum
GC-MS3-Methylbutyl phenylacetate, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-47d6d9280e951b61b4bfSpectrum
GC-MS3-Methylbutyl phenylacetate, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-dcdd64feb66cdbfaff3eSpectrum
Predicted GC-MS3-Methylbutyl phenylacetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9100000000-7b94fa1c0e04006274daSpectrum
Predicted GC-MS3-Methylbutyl phenylacetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-6590000000-bb9cfca828b7f5c68b69Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00xr-9400000000-a769e0febe549cb0ea51Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0596-9100000000-c49ac49875e000f91a41Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0aor-4890000000-aceaf35cdcb85a388b19Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kr-4910000000-d75cee5bc4d26d0a8e54Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9600000000-16a9bb04082887a57299Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-4490000000-96cf991d695664c46850Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9200000000-03a96d2d9f261354a9b7Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9100000000-8034e3141f1f3f3bb045Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9010000000-d4ee3921d3e51b60cd69Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052f-9220000000-a75b3fb63e8f0e185198Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-c1864e10f5f9059dc7ffSpectrum
NMRNot Available
ChemSpider ID7318
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID7600
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB35008
CRC / DFC (Dictionary of Food Compounds) IDFDG02-B:JFO82-T
EAFUS ID1842
Dr. Duke IDISOAMYL-PHENYLACETATE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1011171
SuperScent ID7600
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
jasmine
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
mango
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
honey
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cocoa
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
balsam
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
chocolate
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
castoreum
  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.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).