Canmetcon
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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:34:18 UTC
Update Date2019-01-11 19:39:23 UTC
HMDB IDHMDB0030029
Secondary Accession Numbers
  • HMDB30029
Metabolite Identification
Common NameIsopentyl isopentanoate
DescriptionIsopentyl isopentanoate is found in alcoholic beverages. Isopentyl isopentanoate is a constituent of banana fruit and tomatoes and alcoholic beverages e.g. cognac, cider. Isopentyl isopentanoate is a flavouring agent
Structure
Data?1547235562
Synonyms
ValueSource
3-Methylbutanoic acid 3-methylbutyl esterHMDB
3-Methylbutyl 3-methylbutanoateHMDB
3-Methylbutyl 3-methylbutyrateHMDB
3-Methylbutyl isovalerateHMDB
Apple essenceHMDB
Apple oilHMDB
Butanoic acid, 3-methyl-, 3-methylbutyl esterHMDB
FEMA 2085HMDB
iso-Amyl isovalerateHMDB
Isoamyl 3-methylbutanoateHMDB
Isoamyl 3-methylbutyrateHMDB
Isoamyl isopentanoateHMDB
Isoamyl isovalerateHMDB
Isoamyl isovalerianateHMDB
Isoamyl valerianateHMDB
Isopentyl 3-methylbutanoateHMDB
Isopentyl 3-methylbutyrateHMDB
Isopentyl alcohol, isovalerateHMDB
Isopentyl isovalerateHMDB
Isovaleric acid, isopentyl esterHMDB
SolusterolHMDB
Chemical FormulaC10H20O2
Average Molecular Weight172.2646
Monoisotopic Molecular Weight172.146329884
IUPAC Name3-methylbutyl 3-methylbutanoate
Traditional Nameapple oil
CAS Registry Number659-70-1
SMILES
CC(C)CCOC(=O)CC(C)C
InChI Identifier
InChI=1S/C10H20O2/c1-8(2)5-6-12-10(11)7-9(3)4/h8-9H,5-7H2,1-4H3
InChI KeyXINCECQTMHSORG-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
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Biological role:

Industrial application:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.29 g/LALOGPS
logP3.38ALOGPS
logP2.97ChemAxon
logS-2.8ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity49.61 m³·mol⁻¹ChemAxon
Polarizability20.89 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00dl-9000000000-85cd3d65446dc9af8115View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05fu-9000000000-2a19de7644662f7b1eb3View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00dl-9000000000-85cd3d65446dc9af8115View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05fu-9000000000-2a19de7644662f7b1eb3View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9200000000-e77844544f858ff2970eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-6900000000-5e893155c04acdbd44b5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9100000000-7a142ffa7df10eb190b1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0abc-9000000000-2263caba0aae6000ab6aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00e9-7900000000-62a2de36f13945cf6698View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ue9-9600000000-ee2ea0da51bfd61361a1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a59-9100000000-c65e37ddcd0b1503c88eView in MoNA
MSMass Spectrum (Electron Ionization)splash10-00dl-9000000000-7fd51ed37d362ffdad27View in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB001327
KNApSAcK IDNot Available
Chemspider ID12093
KEGG Compound IDC12289
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12613
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.