Survey with prize
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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:08:40 UTC
Update Date2019-07-23 06:32:45 UTC
HMDB IDHMDB0040583
Secondary Accession Numbers
  • HMDB40583
Metabolite Identification
Common Name2-Methylpropyl benzoate
Description2-Methylpropyl benzoate, also known as benzoic acid isobutyl ester or fema 2185, belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. 2-Methylpropyl benzoate is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Methylpropyl benzoate is a sweet, balsam, and fruity tasting compound. Outside of the human body, 2-Methylpropyl benzoate has been detected, but not quantified in, a few different foods, such as alcoholic beverages, cocoa and cocoa products, and fruits. This could make 2-methylpropyl benzoate a potential biomarker for the consumption of these foods. A benzoate ester obtained by the formal condensation of benzoic acid with isobutanol.
Structure
Data?1563863565
Synonyms
ValueSource
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
Chemical FormulaC11H14O2
Average Molecular Weight178.2277
Monoisotopic Molecular Weight178.099379692
IUPAC Name2-methylpropyl benzoate
Traditional Name2-methylpropyl benzoate
CAS Registry Number120-50-3
SMILES
CC(C)COC(=O)C1=CC=CC=C1
InChI Identifier
InChI=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
Chemical Taxonomy
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:

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
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
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-7900000000-e982b688673f1201fce5Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-8900000000-64acee983703b623e7c3Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-7900000000-be55c34d6b9d10825640Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-8900000000-2a7bd0389fcec283ddefSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ab9-5900000000-f47e935b7d9fd061c4dfSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ab9-2900000000-2a4cd000e9249f5792efSpectrum
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-004i-0900000000-365eb4d197b093211bc4Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ab9-2900000000-888c6ee7964bda83f8e1Spectrum
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-05fr-2900000000-70e3c3f3b7c026ff6e87Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-7900000000-7905fa6f0a7dc13f612fSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0adi-8900000000-0199d0140db301102a71Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ab9-2900000000-6e1a394e15c651ec5a8bSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ab9-3900000000-7236cdc2ceef1cd1ae31Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-7900000000-e982b688673f1201fce5Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-8900000000-64acee983703b623e7c3Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-7900000000-be55c34d6b9d10825640Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-8900000000-2a7bd0389fcec283ddefSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ab9-5900000000-f47e935b7d9fd061c4dfSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ab9-2900000000-2a4cd000e9249f5792efSpectrum
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-004i-0900000000-365eb4d197b093211bc4Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ab9-2900000000-888c6ee7964bda83f8e1Spectrum
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-05fr-2900000000-70e3c3f3b7c026ff6e87Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-7900000000-7905fa6f0a7dc13f612fSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0adi-8900000000-0199d0140db301102a71Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-5900000000-2c417892c22b4a341265Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a6r-5900000000-c85ac84a6d0eed4a2417Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9400000000-3141bdb60c34a162c636Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9300000000-d6642c8a3ba9bc128956Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-1900000000-7675be4e263653419a88Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00b9-4900000000-db6a0e0791791f1b8c7bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9500000000-1e99fb5b735f598c7532Spectrum
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 IDFDB020365
KNApSAcK IDNot Available
Chemspider ID55007
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61048
PDB IDNot Available
ChEBI ID87500
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
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.. .