Record Information
Version1.0
Creation date2010-04-08 22:04:55 UTC
Update date2018-05-28 22:38:26 UTC
Primary IDFDB001327
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameIsopentyl isopentanoate
DescriptionConstituent of banana fruit and tomatoes and alcoholic beverages e.g. cognac, cider. Flavouring agent. Isopentyl isopentanoate is found in many foods, some of which are spearmint, orange mint, garden tomato, and alcoholic beverages.
CAS Number659-70-1
Structure
Thumb
Synonyms
SynonymSource
Isopentyl isopentanoic acidGenerator
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
Isopentyl isopentanoatedb_source
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
Chemical FormulaC10H20O2
IUPAC name3-methylbutyl 3-methylbutanoate
InChI IdentifierInChI=1S/C10H20O2/c1-8(2)5-6-12-10(11)7-9(3)4/h8-9H,5-7H2,1-4H3
InChI KeyXINCECQTMHSORG-UHFFFAOYSA-N
Isomeric SMILESCC(C)CCOC(=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 Descriptors
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 69.72%; H 11.70%; O 18.58%DFC
Melting PointNot Available
Boiling PointBp 190.5°DFC
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 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
ChemSpider ID12093
ChEMBL IDCHEMBL3189076
KEGG Compound IDC12289
Pubchem Compound ID12613
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB30029
CRC / DFC (Dictionary of Food Compounds) IDBZM14-Q:BZM17-T
EAFUS ID1835
Dr. Duke IDISOAMYL-ISOVALERATE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1003561
SuperScent ID12613
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
mango
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
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.
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
ripe
  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.
jammy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
tropical
  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).