Record Information
Version1.0
Creation date2010-04-08 22:13:54 UTC
Update date2019-11-26 03:16:37 UTC
Primary IDFDB018750
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Methylbutyl 2-methylbutanoate
Description2-Methylbutyl 2-methylbutanoate, also known as fema 3359, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. 2-Methylbutyl 2-methylbutanoate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
CAS Number2445-78-5
Structure
Thumb
Synonyms
SynonymSource
2-Methylbutyl 2-methylbutanoic acidGenerator
2-Methyl buthyl 2-methyl butanoateHMDB
2-Methylbutanoic acid 2-methyl butyl esterHMDB
2-Methylbutanoic acid, 2-methylbutyl esterHMDB
2-Methylbutyl 2-methylbutyrateHMDB
Butanoic acid, 2-methyl-, 2-methylbutyl esterHMDB
Butyric acid, 2-methyl-, 2-methylbutyl esterHMDB
DL-2-Methylbutyric acid 2-methylbutyl esterHMDB
FEMA 3359HMDB
2-methylbutanoic acid 2-methyl butyl esterbiospider
2-methylbutanoic Acid, 2-methylbutyl Esterbiospider
2-Methylbutyl 2-methylbutanoatedb_source
dl-2-Methylbutyric acid 2-methylbutyl esterbiospider
Predicted Properties
PropertyValueSource
Water Solubility0.48 g/LALOGPS
logP3.56ALOGPS
logP3.3ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity49.56 m³·mol⁻¹ChemAxon
Polarizability20.95 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC10H20O2
IUPAC name2-methylbutyl 2-methylbutanoate
InChI IdentifierInChI=1S/C10H20O2/c1-5-8(3)7-12-10(11)9(4)6-2/h8-9H,5-7H2,1-4H3
InChI KeyPVYFCGRBIREQLL-UHFFFAOYSA-N
Isomeric SMILESCCC(C)COC(=O)C(C)CC
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:

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 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
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0abl-9000000000-82e9fdbb043817d4c2ebJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0abl-9000000000-82e9fdbb043817d4c2ebJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a70-9100000000-c4a5f8a57659dd81fa7bJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-9600000000-a37c6344b727105c7427JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9100000000-38516894924c50ddab90JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ab9-9000000000-3ee60a0a4cfe02c6957eJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-1900000000-7ab21a2802e909ea30d6JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0uk9-5900000000-8dda8c0e7e1ae199a980JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pb9-9200000000-57906c65b388b58d42fcJSpectraViewer
ChemSpider ID16213
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID17129
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB39218
CRC / DFC (Dictionary of Food Compounds) IDDCL63-Q:LMO21-T
EAFUS ID2283
Dr. Duke ID2-METHYL-BUTYL-2-METHYL-BUTYRATE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1020361
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.
ester
  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.
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.
apple
  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).