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Record Information
Version3.6
Creation Date2012-09-12 00:15:18 UTC
Update Date2016-02-11 03:12:30 UTC
HMDB IDHMDB38907
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-Methylbutyl decanoate
Description3-Methylbutyl decanoate is a food flavouring.
Structure
Thumb
Synonyms
ValueSource
3-Methylbuthyl ester pentadecanoic acidHMDB
Decanoic acid, 3-methylbutyl esterHMDB
iso-Amyl N-decanoateHMDB
Isoamyl caprateHMDB
Isoamyl decanoateHMDB
Isopentyl decanoateHMDB
Pentadecanoic acid, 3-methylbutyl esterHMDB
Chemical FormulaC15H30O2
Average Molecular Weight242.3975
Monoisotopic Molecular Weight242.224580204
IUPAC Name3-methylbutyl decanoate
Traditional Name3-methylbutyl decanoate
CAS Registry Number2306-91-4
SMILES
CCCCCCCCCC(=O)OCCC(C)C
InChI Identifier
InChI=1S/C15H30O2/c1-4-5-6-7-8-9-10-11-15(16)17-13-12-14(2)3/h14H,4-13H2,1-3H3
InChI KeyInChIKey=XDOGFYDZGUDBQY-UHFFFAOYSA-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
  • 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 Solubility0.000579 mg/mLALOGPS
logP5.87ALOGPS
logP5.35ChemAxon
logS-5.6ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 Å2ChemAxon
Rotatable Bond Count12ChemAxon
Refractivity72.67 m3·mol-1ChemAxon
Polarizability31.81 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot Available
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 IDFDB018371
KNApSAcK IDNot Available
Chemspider ID67858
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
NuGOwiki LinkHMDB38907
Metagene LinkHMDB38907
METLIN IDNot Available
PubChem Compound75320
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.