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Showing Compound 2-Methylbutyl 3-methylbutanoate (FDB017248)

Record Information
Version1.0
Creation date2010-04-08 22:12:58 UTC
Update date2019-11-26 03:14:32 UTC
Primary IDFDB017248
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Methylbutyl 3-methylbutanoate
Description2-Methylbutyl 3-methylbutanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on 2-Methylbutyl 3-methylbutanoate.
CAS Number2445-77-4
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
2-Methylbutyl 3-methylbutanoic acidGenerator
2-Methyl butyl-3-methyl butyrateHMDB
2-Methylbutyl isopentanoateHMDB
2-Methylbutyl isovalerateHMDB
2-Methylbutyl isovalerate (2-methylbutyl-3-methyl butyrate)HMDB
2-Methylbutyl isovalerianateHMDB
3-Methylbutanoic acid, 2-methylbutyl esterHMDB
Butanoic acid, 3-methyl-, 2-methylbutyl esterHMDB
FEMA 3506HMDB
Isovaleric acid, 2-methylbutyl esterHMDB
2-Methylbutyl 3-methylbutanoatedb_source
2-methylbutyl isovalerate (2-methylbutyl-3-methyl butyrate)biospider
Predicted Properties
PropertyValueSource
Water Solubility0.35 g/LALOGPS
logP3.53ALOGPS
logP3.04ChemAxon
logS-2.7ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity49.53 m³·mol⁻¹ChemAxon
Polarizability20.77 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H20O2
IUPAC name2-methylbutyl 3-methylbutanoate
InChI IdentifierInChI=1S/C10H20O2/c1-5-9(4)7-12-10(11)6-8(2)3/h8-9H,5-7H2,1-4H3
InChI KeyCYGPPWVXOWCHJB-UHFFFAOYSA-N
Isomeric SMILESCCC(C)COC(=O)CC(C)C
Average Molecular Weight172.2646
Monoisotopic Molecular Weight172.146329884
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:

Biological location:

Source:

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 69.72%; H 11.70%; O 18.58%DFC
Melting PointNot Available
Boiling PointNot Available
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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS2-Methylbutyl 3-methylbutanoate, non-derivatized, GC-MS Spectrumsplash10-05g3-9000000000-6b51e5b4b6359271157dSpectrum
GC-MS2-Methylbutyl 3-methylbutanoate, non-derivatized, GC-MS Spectrumsplash10-05g3-9000000000-6b51e5b4b6359271157dSpectrum
Predicted GC-MS2-Methylbutyl 3-methylbutanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4i-9000000000-d7c365b89f0af9a170c9Spectrum
Predicted GC-MS2-Methylbutyl 3-methylbutanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-9500000000-631cbc14798b235f8c932016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dl-9000000000-876bd17b215490016c902016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0abc-9000000000-6f5a73b3e227c3927b282016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00e9-8900000000-a1c9e57a6db4de9d873f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f89-9400000000-1cae689ab9095ebfbc492016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a59-9000000000-62f30e69e0c12d49d0302016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-9100000000-4b771a0f27c913cc5d422021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000f-9000000000-1d788b77a7ef6700fc6b2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-039e122bc2f732d4995d2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0089-9300000000-f96bfd702917280daf9a2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f89-9400000000-533ad08c156805a94d152021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00l6-9000000000-200eb85f26038625015a2021-09-23View Spectrum
NMRNot Available
ChemSpider ID56226
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID62445
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38038
CRC / DFC (Dictionary of Food Compounds) IDBZM14-Q:KWR15-Q
EAFUS ID2281
Dr. Duke ID2-METHYL-BUTYL-ISOVALERATE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1032311
SuperScent ID62445
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
soapy
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
herbal
  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.
earthy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cheese
  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.
green
  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).