Record Information
Version1.0
Creation date2010-04-08 22:14:41 UTC
Update date2015-07-21 06:40:32 UTC
Primary IDFDB019935
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameIsoamyl butyrate
DescriptionPresent in fruit aromas, e.g. apricot, melon, mango etc. Also present in wines, eucalyptus oil and coconut oil. Used in fruit flavours
CAS Number106-27-4
Structure
Thumb
Synonyms
SynonymSource
3-Methyl-1-butyl butanoatebiospider
3-methylbutyl butanoatebiospider
3-Methylbutyl butyratebiospider
Butanoic acid, 3-methylbutyl esterbiospider
Butyric acid isoamylesterbiospider
Butyric acid, isopentyl esterbiospider
Isoamyl butanoatebiospider
Isoamyl butylatebiospider
Isoamyl butyratedb_source
Isoamyl-n-butyratebiospider
Isopentyl alcohol, butyratebiospider
Isopentyl butanoatebiospider
Isopentyl butyratebiospider
Isopentyl-n-butyratebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.58 g/LALOGPS
logP3ALOGPS
logP2.68ChemAxon
logS-2.4ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity45.06 m³·mol⁻¹ChemAxon
Polarizability19.15 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC9H18O2
IUPAC name3-methylbutyl butanoate
InChI IdentifierInChI=1S/C9H18O2/c1-4-5-9(10)11-7-6-8(2)3/h8H,4-7H2,1-3H3
InChI KeyInChIKey=PQLMXFQTAMDXIZ-UHFFFAOYSA-N
Isomeric SMILESCCCC(=O)OCCC(C)C
Average Molecular Weight158
Monoisotopic Molecular Weight158
Classification
ClassificationNot classified
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 68.31%; H 11.46%; O 20.22%DFC
Melting Point-73.2 oC
Boiling PointBp 178.5°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 Indexn20D 1.4106DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00dl-9000000000-be743bf025ce1c0dc836View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00dl-9000000000-518fbdd189797b447c9eView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-9000000000-84f324a87c41b088fe0bView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-006x-9000000000-ca7737b2c3b31c24315fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ab9-7900000000-fc5d5da4c39a811cfdfdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9100000000-0d00e86809eeaef20834View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05fu-9000000000-aa69778b86e4cc73b075View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0aor-9700000000-aaab94c97872be613736View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kr-9100000000-6b639a9651d84b1a2f4cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014l-9000000000-224958884fe5e9847ccfView in MoNA
MSMass Spectrum (Electron Ionization)splash10-00dl-9000000000-c2b5552462a028ba11f2View in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID7507
ChEMBL IDCHEMBL3187370
KEGG Compound IDNot Available
Pubchem Compound ID7795
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40221
CRC / DFC (Dictionary of Food Compounds) IDDCL40-H:MGM14-E
EAFUS ID1827
Dr. Duke IDISOAMYL-BUTYRATE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1006751
SuperScent ID7795
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
hop_oil
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
melon
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
whiskey
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
papaya
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
tropica
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
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.
apricot
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
pear
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
banana
  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).