Record Information
Version1.0
Creation date2010-04-08 22:10:11 UTC
Update date2018-05-28 23:36:53 UTC
Primary IDFDB012447
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Methylpropyl butanoate
DescriptionFound in bananas. It is used in food flavouring.
CAS Number539-90-2
Structure
Thumb
Synonyms
SynonymSource
2-Methyl-1-propyl butyrateChEBI
2-Methylpropyl butyrateChEBI
Butanoic acid, 2-methylpropyl esterChEBI
Butanoic acid, isobutyl esterChEBI
Butanoic acid, methyl propyl esterChEBI
Butyric acid, isobutyl esterChEBI
Isobutyl butanoateChEBI
Isobutyl N-butyrateChEBI
2-Methyl-1-propyl butyric acidGenerator
2-Methylpropyl butyric acidGenerator
Butanoate, 2-methylpropyl esterGenerator
Butanoate, isobutyl esterGenerator
Butanoate, methyl propyl esterGenerator
Butyrate, isobutyl esterGenerator
Isobutyl butanoic acidGenerator
Isobutyl N-butyric acidGenerator
2-Methylpropyl butanoic acidGenerator
FEMA 2187HMDB
Isobutyl butyrateHMDB
Isobutyl ester OF butanoic acidHMDB
Isobutyl-N-butyrateHMDB
N-Butyric acid isobutyl esterHMDB
2-Methylpropyl butanoatedb_source
Isobutyl ester of butanoic acidbiospider
Isobutyl n-butyratebiospider
Isobutyl-n-butyratebiospider
N-butyric acid isobutyl esterbiospider
Predicted Properties
PropertyValueSource
Water Solubility1.72 g/LALOGPS
logP2.65ALOGPS
logP2.31ChemAxon
logS-1.9ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity40.38 m³·mol⁻¹ChemAxon
Polarizability17.06 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC8H16O2
IUPAC name2-methylpropyl butanoate
InChI IdentifierInChI=1S/C8H16O2/c1-4-5-8(9)10-6-7(2)3/h7H,4-6H2,1-3H3
InChI KeyRGFNRWTWDWVHDD-UHFFFAOYSA-N
Isomeric SMILESCCCC(=O)OCC(C)C
Average Molecular Weight144.2114
Monoisotopic Molecular Weight144.115029756
Classification
Description belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 66.63%; H 11.18%; O 22.19%DFC
Melting PointNot Available
Boiling PointBp 157-158°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd204 0.86DFC
Refractive Indexn20D 1.4045 (1.4030)DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05fu-9000000000-8ca43e86a485b4a1debfView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05fu-9000000000-caf15cc81f8fd2a7531fView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05fr-9000000000-89a8fa52be9941be8e10View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05fu-9000000000-8ca43e86a485b4a1debfView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05fu-9000000000-caf15cc81f8fd2a7531fView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05fr-9000000000-89a8fa52be9941be8e10View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0596-9000000000-90bafdff80f05fa2d929View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052b-9600000000-704be4ab2fbc7786d081View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-d6ac55edd63a3c7e3840View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-7a53998366f3c0bb5126View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00kf-9800000000-ec011f1d1a1b1f8c0a31View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014u-9100000000-39699396fa1e041b3b24View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-9000000000-540d4752e7b44a702690View in MoNA
ChemSpider ID10423
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID10885
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34161
CRC / DFC (Dictionary of Food Compounds) IDCVJ89-K:HGY20-I
EAFUS ID1862
Dr. Duke IDISOBUTYL-BUTYRATE|2-METHYLPROPYL-BUTYRATE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1012391
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.
pineapple
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rum
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
apple
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
berry
  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).