Record Information
Version1.0
Creation date2010-04-08 22:12:58 UTC
Update date2018-01-23 19:51:26 UTC
Primary IDFDB017250
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Methylpropyl 3-methylbutanoate
Description2-Methylpropyl 3-methylbutanoate, also known as 2-methylpropyl 3-methylbutanoate or 2-methylpropyl 3-methylbutanoate, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. 2-Methylpropyl 3-methylbutanoate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
CAS Number589-59-3
Structure
Thumb
Synonyms
SynonymSource
2-Methylpropyl 3-methylbutanoic acidGenerator
2-Methylpropyl 3-methylbutyrateHMDB
2-Methylpropyl isovalerateHMDB
2-Methylpropyl-3-methylbutyrateHMDB
Butanoic acid, 3-methyl-, 2-methylpropyl esterHMDB
FEMA 3369HMDB
Isobutyl 3-methylbutanoateHMDB
Isobutyl 3-methylpropanoateHMDB
Isobutyl isopentanoateHMDB
Isobutyl isovalerateHMDB
IsobutylisovalerateHMDB
Isovaleric acid, isobutyl esterHMDB
2-Methylpropyl 3-methylbutanoatedb_source
2-methylpropyl-3-methylbutyratebiospider
Predicted Properties
PropertyValueSource
Water Solubility1.09 g/LALOGPS
logP2.86ALOGPS
logP2.6ChemAxon
logS-2.2ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity44.93 m³·mol⁻¹ChemAxon
Polarizability18.81 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC9H18O2
IUPAC name2-methylpropyl 3-methylbutanoate
InChI IdentifierInChI=1S/C9H18O2/c1-7(2)5-9(10)11-6-8(3)4/h7-8H,5-6H2,1-4H3
InChI KeyKEBDNKNVCHQIJU-UHFFFAOYSA-N
Isomeric SMILESCC(C)COC(=O)CC(C)C
Average Molecular Weight158.238
Monoisotopic Molecular Weight158.13067982
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 DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 68.31%; H 11.46%; O 20.22%DFC
Melting PointNot Available
Boiling PointBp 171°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd20 0.87DFC
Refractive Indexn20D 1.4057DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0a4i-1900000000-cb32bcc11630e225cb11JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4r-9000000000-1e5622a34261a1d42c75JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4r-9000000000-336ea180a0659bc877c5JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0a4i-1900000000-cb32bcc11630e225cb11JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4r-9000000000-1e5622a34261a1d42c75JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4r-9000000000-336ea180a0659bc877c5JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4u-9100000000-2aa467fa5cb68bdd2cddJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-5900000000-ad17365bef5cd6deb795JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052f-9100000000-5fc02c3309b6e294b543JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-c87c8f94d8459f551607JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a59-7900000000-80d78435526378120be9JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0kai-9500000000-dcce29b6342309f2ac53JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a59-9000000000-4986b70623b6cec5e5a8JSpectraViewer
ChemSpider ID11030
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID11514
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38040
CRC / DFC (Dictionary of Food Compounds) IDBZM14-Q:KWR33-U
EAFUS ID2485
Dr. Duke IDISOBUTYL-ISOVALERATE|ISOBUTYL-ISOVALERIANATE|2-METHYLPROPYL-3-METHYL-BUTYRATE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1000631
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.
apple
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
raspberry
  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.
banana
  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).