Record Information
Version1.0
Creation date2010-04-08 22:09:37 UTC
Update date2015-07-20 22:40:16 UTC
Primary IDFDB011410
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-Methylbutyl benzoate
DescriptionPresent in sweet cherry, papaya, quince, cherimoya (Annona cherimola) vinegar, beer, cocoa. Flavouring agent
CAS Number94-46-2
Structure
Thumb
Synonyms
SynonymSource
1-(3-Methyl)butyl benzoatebiospider
1-Butanol, 3-methyl-, 1-benzoatebiospider
1-Butanol, 3-methyl-, benzoatebiospider
3-Methyl-1-butyl benzoatebiospider
3-Methylbutyl benzoatedb_source
Benzoic acid isoamyl esterbiospider
Benzoic acid, 1-(3-methyl)butyl esterbiospider
Benzoic acid, 3-methylbutyl esterbiospider
Benzoic acid, isopentyl esterbiospider
FEMA 2058db_source
Isoamyl benzoatedb_source
Isopentyl alcohol, benzoatebiospider
Isopentyl alcohol, benzoate (6CI,8CI)biospider
Isopentyl benzoatebiospider
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
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 KeyInChIKey=MLLAPOCBLWUFAP-UHFFFAOYSA-N
Isomeric SMILESCC(C)CCOC(=O)C1=CC=CC=C1
Average Molecular Weight192
Monoisotopic Molecular Weight192
Classification
ClassificationNot classified
Physico-Chemical Properties - Experimental
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
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-9100000000-b6811b5cb0cc56e87860View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05fr-9500000000-2effe379809884c4562dView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-9500000000-4cc153d7dd8ad8fd9da2View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ab9-9400000000-441289ecb45dc03cf245View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05fr-9600000000-af091f811227070173b4View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-7900000000-5353886bd91eac628200View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-2900000000-8cf816f42707b1fa8693View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fr-9600000000-d631b29593a13e2198d3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9400000000-0bcff37fb478b39248edView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-1900000000-05f379dcd7e665eb0222View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00fr-3900000000-1cffca37c9bcca4ec0c0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9400000000-ffed1439310489967053View in MoNA
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
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).