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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:05:46 UTC
Update Date2019-07-23 06:13:17 UTC
HMDB IDHMDB0033380
Secondary Accession Numbers
  • HMDB33380
Metabolite Identification
Common Name3-Methylbutyl benzoate
Description3-Methylbutyl benzoate, also known as benzoic acid isoamyl ester or fema 2058, belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. 3-Methylbutyl benzoate is an extremely weak basic (essentially neutral) compound (based on its pKa). 3-Methylbutyl benzoate is a sweet, balsamic, and green. Outside of the human body, 3-methylbutyl benzoate has been detected, but not quantified in, several different foods, such as alcoholic beverages, cocoa and cocoa products, fruits, and papaya. This could make 3-methylbutyl benzoate a potential biomarker for the consumption of these foods.
Structure
Data?1563862397
Synonyms
ValueSource
3-Methylbutyl benzoic acidGenerator
1-(3-Methyl)butyl benzoateHMDB
1-Butanol, 3-methyl-, 1-benzoateHMDB
1-Butanol, 3-methyl-, benzoateHMDB
3-Methyl-1-butyl benzoateHMDB
Benzoic acid isoamyl esterHMDB
Benzoic acid, 1-(3-methyl)butyl esterHMDB
Benzoic acid, 3-methylbutyl esterHMDB
Benzoic acid, isopentyl esterHMDB
FEMA 2058HMDB
Isoamyl benzoateHMDB
Isopentyl alcohol, benzoateHMDB
Isopentyl alcohol, benzoate (6ci,8ci)HMDB
Isopentyl benzoateHMDB
So-amyl benzoateHMDB
Chemical FormulaC12H16O2
Average Molecular Weight192.2542
Monoisotopic Molecular Weight192.115029756
IUPAC Name3-methylbutyl benzoate
Traditional Name1-butanol, 3-methyl-, benzoate
CAS Registry Number94-46-2
SMILES
CC(C)CCOC(=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C12H16O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChI KeyMLLAPOCBLWUFAP-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 DescriptorsNot Available
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
LogP4.15Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.04 g/LALOGPS
logP3.59ALOGPS
logP3.59ChemAxon
logS-3.7ALOGPS
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity56.51 m³·mol⁻¹ChemAxon
Polarizability22.28 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)splash10-00di-9100000000-b6811b5cb0cc56e87860Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05fr-9500000000-2effe379809884c4562dSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-9500000000-4cc153d7dd8ad8fd9da2Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ab9-9400000000-441289ecb45dc03cf245Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05fr-9600000000-af091f811227070173b4Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-9100000000-b6811b5cb0cc56e87860Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05fr-9500000000-2effe379809884c4562dSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-9500000000-4cc153d7dd8ad8fd9da2Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ab9-9400000000-441289ecb45dc03cf245Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05fr-9600000000-af091f811227070173b4Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-7900000000-5353886bd91eac628200Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-2900000000-8cf816f42707b1fa8693Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fr-9600000000-d631b29593a13e2198d3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9400000000-0bcff37fb478b39248edSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-1900000000-05f379dcd7e665eb0222Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00fr-3900000000-1cffca37c9bcca4ec0c0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9400000000-ffed1439310489967053Spectrum
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 IDFDB011410
KNApSAcK IDNot Available
Chemspider ID6925
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7193
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.. .