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Record Information
Version3.6
Creation Date2012-09-12 00:36:04 UTC
Update Date2016-02-11 03:18:18 UTC
HMDB IDHMDB39218
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Methylbutyl 2-methylbutanoate
Description2-Methylbutyl 2-methylbutanoate is found in fats and oils. 2-Methylbutyl 2-methylbutanoate is a flavouring ingredient. 2-Methylbutyl 2-methylbutanoate is present in essential oil of hops (Humulus lupulus) and odorous component of grapes Vaccinium vitis-idaea.
Structure
Thumb
Synonyms
ValueSource
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
Chemical FormulaC10H20O2
Average Molecular Weight172.2646
Monoisotopic Molecular Weight172.146329884
IUPAC Name2-methylbutyl 2-methylbutanoate
Traditional Name2-methylbutyl 2-methylbutanoate
CAS Registry Number2445-78-5
SMILES
CCC(C)COC(=O)C(C)CC
InChI Identifier
InChI=1/C10H20O2/c1-5-8(3)7-12-10(11)9(4)6-2/h8-9H,5-7H2,1-4H3
InChI KeyInChIKey=PVYFCGRBIREQLL-UHFFFAOYNA-N
Chemical Taxonomy
DescriptionThis compound 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
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
  • Food
Biofunction
  • Cell signaling
  • Fuel and energy storage
  • Fuel or energy source
  • Membrane integrity/stability
  • Nutrient
Application
  • Flavoring Agent
  • Nutrient
  • Stabilizers
  • Surfactants and Emulsifiers
Cellular locations
  • Extracellular
  • Membrane
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.48 mg/mLALOGPS
logP3.56ALOGPS
logP3.3ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity49.56 m3·mol-1ChemAxon
Polarizability20.95 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-9600000000-a37c6344b727105c7427View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9100000000-38516894924c50ddab90View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ab9-9000000000-3ee60a0a4cfe02c6957eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-1900000000-7ab21a2802e909ea30d6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0uk9-5900000000-8dda8c0e7e1ae199a980View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pb9-9200000000-57906c65b388b58d42fcView in MoNA
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biofluid LocationsNot Available
Tissue LocationNot Available
PathwaysNot Available
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDNot Available
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDFDB018750
KNApSAcK IDNot Available
Chemspider ID16213
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
NuGOwiki LinkHMDB39218
Metagene LinkHMDB39218
METLIN IDNot Available
PubChem Compound17129
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.