Record Information
Version1.0
Creation date2010-04-08 22:14:58 UTC
Update date2019-11-26 03:18:50 UTC
Primary IDFDB020365
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Methylpropyl benzoate
Description2-Methylpropyl benzoate, also known as benzoic acid isobutyl ester, belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. 2-Methylpropyl benzoate is a sweet, balsam, and fruity tasting compound. 2-Methylpropyl benzoate has been detected, but not quantified in, several different foods, such as alcoholic beverages, cocoa and cocoa products, cocoa beans (Theobroma cacao), and fruits. This could make 2-methylpropyl benzoate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Methylpropyl benzoate.
CAS Number120-50-3
Structure
Thumb
Synonyms
SynonymSource
Benzoic acid isobutyl esterChEBI
Benzoate isobutyl esterGenerator
2-Methylpropyl benzoic acidGenerator
Benzoic acid, 2-methylpropyl esterHMDB
Benzoic acid, isobutyl esterHMDB
Benzoic acid, isobutyl ester (6ci,7ci,8ci)HMDB
FEMA 2185HMDB
Isobutyl benzoateHMDB
Isobutyl benzoic acidGenerator
2-Methylpropyl benzoatedb_source
Benzoic acid, isobutyl ester (6CI,7CI,8CI)biospider
Predicted Properties
PropertyValueSource
Water Solubility0.1 g/LALOGPS
logP3.27ALOGPS
logP3.22ChemAxon
logS-3.2ALOGPS
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity51.83 m³·mol⁻¹ChemAxon
Polarizability20.17 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC11H14O2
IUPAC name2-methylpropyl benzoate
InChI IdentifierInChI=1S/C11H14O2/c1-9(2)8-13-11(12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChI KeyKYZHGEFMXZOSJN-UHFFFAOYSA-N
Isomeric SMILESCC(C)COC(=O)C1=CC=CC=C1
Average Molecular Weight178.2277
Monoisotopic Molecular Weight178.099379692
Classification
Description Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentBenzoic acid esters
Alternative Parents
Substituents
  • Benzoate ester
  • Benzoyl
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 74.13%; H 7.92%; O 17.95%DFC
Melting PointNot Available
Boiling PointBp 242°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd 1DFC
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS2-Methylpropyl benzoate, non-derivatized, GC-MS Spectrumsplash10-0a4i-7900000000-e982b688673f1201fce5Spectrum
GC-MS2-Methylpropyl benzoate, non-derivatized, GC-MS Spectrumsplash10-0a4i-8900000000-64acee983703b623e7c3Spectrum
GC-MS2-Methylpropyl benzoate, non-derivatized, GC-MS Spectrumsplash10-0a4i-7900000000-be55c34d6b9d10825640Spectrum
GC-MS2-Methylpropyl benzoate, non-derivatized, GC-MS Spectrumsplash10-0a4i-8900000000-2a7bd0389fcec283ddefSpectrum
GC-MS2-Methylpropyl benzoate, non-derivatized, GC-MS Spectrumsplash10-0ab9-5900000000-f47e935b7d9fd061c4dfSpectrum
GC-MS2-Methylpropyl benzoate, non-derivatized, GC-MS Spectrumsplash10-0ab9-2900000000-2a4cd000e9249f5792efSpectrum
GC-MS2-Methylpropyl benzoate, non-derivatized, GC-MS Spectrumsplash10-004i-0900000000-365eb4d197b093211bc4Spectrum
GC-MS2-Methylpropyl benzoate, non-derivatized, GC-MS Spectrumsplash10-0ab9-2900000000-888c6ee7964bda83f8e1Spectrum
GC-MS2-Methylpropyl benzoate, non-derivatized, GC-MS Spectrumsplash10-05fr-2900000000-70e3c3f3b7c026ff6e87Spectrum
GC-MS2-Methylpropyl benzoate, non-derivatized, GC-MS Spectrumsplash10-0a4i-7900000000-7905fa6f0a7dc13f612fSpectrum
GC-MS2-Methylpropyl benzoate, non-derivatized, GC-MS Spectrumsplash10-0adi-8900000000-0199d0140db301102a71Spectrum
GC-MS2-Methylpropyl benzoate, non-derivatized, GC-MS Spectrumsplash10-0ab9-2900000000-6e1a394e15c651ec5a8bSpectrum
GC-MS2-Methylpropyl benzoate, non-derivatized, GC-MS Spectrumsplash10-0ab9-3900000000-7236cdc2ceef1cd1ae31Spectrum
GC-MS2-Methylpropyl benzoate, non-derivatized, GC-MS Spectrumsplash10-0a4i-7900000000-e982b688673f1201fce5Spectrum
GC-MS2-Methylpropyl benzoate, non-derivatized, GC-MS Spectrumsplash10-0a4i-8900000000-64acee983703b623e7c3Spectrum
GC-MS2-Methylpropyl benzoate, non-derivatized, GC-MS Spectrumsplash10-0a4i-7900000000-be55c34d6b9d10825640Spectrum
GC-MS2-Methylpropyl benzoate, non-derivatized, GC-MS Spectrumsplash10-0a4i-8900000000-2a7bd0389fcec283ddefSpectrum
GC-MS2-Methylpropyl benzoate, non-derivatized, GC-MS Spectrumsplash10-0ab9-5900000000-f47e935b7d9fd061c4dfSpectrum
GC-MS2-Methylpropyl benzoate, non-derivatized, GC-MS Spectrumsplash10-0ab9-2900000000-2a4cd000e9249f5792efSpectrum
GC-MS2-Methylpropyl benzoate, non-derivatized, GC-MS Spectrumsplash10-004i-0900000000-365eb4d197b093211bc4Spectrum
GC-MS2-Methylpropyl benzoate, non-derivatized, GC-MS Spectrumsplash10-0ab9-2900000000-888c6ee7964bda83f8e1Spectrum
GC-MS2-Methylpropyl benzoate, non-derivatized, GC-MS Spectrumsplash10-05fr-2900000000-70e3c3f3b7c026ff6e87Spectrum
GC-MS2-Methylpropyl benzoate, non-derivatized, GC-MS Spectrumsplash10-0a4i-7900000000-7905fa6f0a7dc13f612fSpectrum
GC-MS2-Methylpropyl benzoate, non-derivatized, GC-MS Spectrumsplash10-0adi-8900000000-0199d0140db301102a71Spectrum
Predicted GC-MS2-Methylpropyl benzoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4i-5900000000-2c417892c22b4a341265Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a6r-5900000000-c85ac84a6d0eed4a2417Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9400000000-3141bdb60c34a162c636Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9300000000-d6642c8a3ba9bc128956Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-1900000000-7675be4e263653419a88Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00b9-4900000000-db6a0e0791791f1b8c7bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9500000000-1e99fb5b735f598c7532Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-f240afe641245e7b20daSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00b9-9400000000-18141bc7fd87deb950ceSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-8491a4df8b0413550b65Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-1900000000-db1a9e4bbf3898ae6755Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6r-8900000000-b9586edd834c8dc4fd3cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9600000000-8f1f06bdc7a9e1a60ec2Spectrum
NMRNot Available
ChemSpider ID55007
ChEMBL IDCHEMBL2260714
KEGG Compound IDNot Available
Pubchem Compound ID61048
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40583
CRC / DFC (Dictionary of Food Compounds) IDCVJ89-K:MQV39-A
EAFUS ID1860
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1013271
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
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
musty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
powdery
  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.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference