Record Information
Version1.0
Creation date2010-04-08 22:11:45 UTC
Update date2015-07-20 23:16:12 UTC
Primary IDFDB015275
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-Methylbutyl 3-oxobutanoate
DescriptionFlavouring ingredient
CAS Number2308-18-1
Structure
Thumb
Synonyms
SynonymSource
3-Methylbutyl 3-oxobutanoic acidGenerator
3-Methylbutyl acetoacetateHMDB
3-Methylbutyl beta-ketobutyrateHMDB
Acetoacetic acid isoamyl esterHMDB
Acetoacetic acid, isopentyl esterHMDB
Butanoic acid, 3-oxo-, 3-methylbutyl esterHMDB
FEMA 3551HMDB
Isoamyl 3-oxobutanoateHMDB
Isoamyl acetoacetateHMDB
Isoamyl acetylacetateHMDB
Isoamyl beta-ketobutyrateHMDB
Isopentyl 3-oxobutanoateHMDB
Isopentyl acetoacetateHMDB
Isopentyl beta-ketobutyrateHMDB
3-Methylbutyl 3-oxobutanoatedb_source
Predicted Properties
PropertyValueSource
Water Solubility2.27 g/LALOGPS
logP1.34ALOGPS
logP1.76ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)9.93ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.37 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity45.73 m³·mol⁻¹ChemAxon
Polarizability19.1 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC9H16O3
IUPAC name3-methylbutyl 3-oxobutanoate
InChI IdentifierInChI=1S/C9H16O3/c1-7(2)4-5-12-9(11)6-8(3)10/h7H,4-6H2,1-3H3
InChI KeyXHRGPLDMNNGHCX-UHFFFAOYSA-N
Isomeric SMILESCC(C)CCOC(=O)CC(C)=O
Average Molecular Weight172.2215
Monoisotopic Molecular Weight172.109944378
Classification
Description belongs to the class of organic compounds known as beta-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C3 carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassKeto acids and derivatives
Sub ClassBeta-keto acids and derivatives
Direct ParentBeta-keto acids and derivatives
Alternative Parents
Substituents
  • Fatty acid ester
  • Beta-keto acid
  • Fatty acyl
  • 1,3-dicarbonyl compound
  • Ketone
  • 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
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 62.77%; H 9.36%; O 27.87%DFC
Melting PointNot Available
Boiling PointBp 222-224°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-006x-9000000000-ea4087a7ea2378ba8ee9View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-006x-9000000000-ea4087a7ea2378ba8ee9View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-b5a7a7f3fd77fcc5bcd5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05fr-5900000000-5b85793e472e00da5a90View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9200000000-4b18b4fb8aefc4c94e58View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0603-9000000000-9911f00c3fa9b49f25f3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00e9-8900000000-4832666a5ea86a738fb0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0pc0-9400000000-5bddb9d4b2cecd4370cbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a59-9000000000-948f0c139308a9081b89View in MoNA
ChemSpider ID55235
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID61296
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36396
CRC / DFC (Dictionary of Food Compounds) IDDFR99-E:JYY48-O
EAFUS ID1824
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1003181
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
ethereal
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
wine
  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.
fermented
  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