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Showing Compound 3-Methylbutyl benzoate (FDB011410)

Record Information
Version1.0
Creation date2010-04-08 22:09:37 UTC
Update date2019-11-26 03:04:55 UTC
Primary IDFDB011410
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-Methylbutyl benzoate
Description3-Methylbutyl benzoate belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. 3-Methylbutyl benzoate is a sweet, balsamic, and green tasting compound. 3-Methylbutyl benzoate has been detected, but not quantified in, several different foods, such as alcoholic beverages, cocoa and cocoa products, cocoa beans (Theobroma cacao), fruits, and papayas (Carica papaya). This could make 3-methylbutyl benzoate a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 3-Methylbutyl benzoate.
CAS Number94-46-2
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
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
3-Methylbutyl benzoatedb_source
Isopentyl alcohol, benzoate (6CI,8CI)biospider
So-amyl benzoatebiospider
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
Chemical FormulaC12H16O2
IUPAC name3-methylbutyl benzoate
InChI IdentifierInChI=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
Isomeric SMILESCC(C)CCOC(=O)C1=CC=CC=C1
Average Molecular Weight192.2542
Monoisotopic Molecular Weight192.115029756
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 DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties
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 PointBp4 96-98°DFC
Experimental Water SolubilityNot Available
Experimental logP4.15SANGSTER (1993)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd204 0.99DFC
Refractive Indexn20D 1.4949DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS3-Methylbutyl benzoate, non-derivatized, GC-MS Spectrumsplash10-00di-9100000000-b6811b5cb0cc56e87860Spectrum
GC-MS3-Methylbutyl benzoate, non-derivatized, GC-MS Spectrumsplash10-05fr-9500000000-2effe379809884c4562dSpectrum
GC-MS3-Methylbutyl benzoate, non-derivatized, GC-MS Spectrumsplash10-00di-9500000000-4cc153d7dd8ad8fd9da2Spectrum
GC-MS3-Methylbutyl benzoate, non-derivatized, GC-MS Spectrumsplash10-0ab9-9400000000-441289ecb45dc03cf245Spectrum
GC-MS3-Methylbutyl benzoate, non-derivatized, GC-MS Spectrumsplash10-05fr-9600000000-af091f811227070173b4Spectrum
GC-MS3-Methylbutyl benzoate, non-derivatized, GC-MS Spectrumsplash10-00di-9100000000-b6811b5cb0cc56e87860Spectrum
GC-MS3-Methylbutyl benzoate, non-derivatized, GC-MS Spectrumsplash10-05fr-9500000000-2effe379809884c4562dSpectrum
GC-MS3-Methylbutyl benzoate, non-derivatized, GC-MS Spectrumsplash10-00di-9500000000-4cc153d7dd8ad8fd9da2Spectrum
GC-MS3-Methylbutyl benzoate, non-derivatized, GC-MS Spectrumsplash10-0ab9-9400000000-441289ecb45dc03cf245Spectrum
GC-MS3-Methylbutyl benzoate, non-derivatized, GC-MS Spectrumsplash10-05fr-9600000000-af091f811227070173b4Spectrum
Predicted GC-MS3-Methylbutyl benzoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4i-7900000000-5353886bd91eac628200Spectrum
Predicted GC-MS3-Methylbutyl benzoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3-Methylbutyl benzoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-2900000000-8cf816f42707b1fa86932016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fr-9600000000-d631b29593a13e2198d32016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9400000000-0bcff37fb478b39248ed2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-1900000000-05f379dcd7e665eb02222016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00fr-3900000000-1cffca37c9bcca4ec0c02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9400000000-ffed14393104899670532016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0596-1900000000-a5768a880f94715e46402021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-6900000000-ec8613f1235006fc7d512021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-9200000000-c736ee50dc5b15048bc32021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-342358c6c213a37c1a102021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00b9-9700000000-85d746ca0135942d7c292021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-fc58e0949de9ca4842ff2021-09-24View Spectrum
NMRNot Available
ChemSpider ID6925
ChEMBL IDCHEMBL2260711
KEGG Compound IDNot Available
Pubchem Compound ID7193
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33380
CRC / DFC (Dictionary of Food Compounds) IDDCL40-H:GOF48-Y
EAFUS ID1826
Dr. Duke ID3-METHYL-BUTYL-BENZOATE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1021011
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.
balsamic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
waxy
  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).