Record Information
Version1.0
Creation date2010-04-08 22:14:41 UTC
Update date2019-11-26 03:18:07 UTC
Primary IDFDB019935
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameIsoamyl butyrate
DescriptionIsoamyl butyrate, also known as isopentyl butanoate, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a significant number of articles have been published on Isoamyl butyrate.
CAS Number106-27-4
Structure
Thumb
Synonyms
SynonymSource
Butyric acid isopentyl esterChEBI
Isoamyl butanoateChEBI
Isopentyl butanoateChEBI
Isopentyl butyrateChEBI
Butyrate isopentyl esterGenerator
Isoamyl butanoic acidGenerator
Isopentyl butanoic acidGenerator
Isopentyl butyric acidGenerator
Isoamyl butyric acidGenerator
3-Methyl-1-butyl butanoateHMDB
3-Methylbutyl butanoateHMDB
3-Methylbutyl butyrateHMDB
Butanoic acid, 3-methylbutyl esterHMDB
Butyric acid isoamylesterHMDB
Butyric acid, isopentyl esterHMDB
Isoamyl butylateHMDB
Isoamyl-N-butyrateHMDB
Isopentyl alcohol, butyrateHMDB
Isopentyl-N-butyrateHMDB
3-Methylbutyl butyric acidGenerator
3-methylbutyl butanoatebiospider
Isoamyl butyratedb_source
Isoamyl-n-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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
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 KeyPQLMXFQTAMDXIZ-UHFFFAOYSA-N
Isomeric SMILESCCCC(=O)OCCC(C)C
Average Molecular Weight158.238
Monoisotopic Molecular Weight158.13067982
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
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-00dl-9000000000-c2b5552462a028ba11f22014-09-20View Spectrum
GC-MSIsoamyl butyrate, non-derivatized, GC-MS Spectrumsplash10-00dl-9000000000-be743bf025ce1c0dc836Spectrum
GC-MSIsoamyl butyrate, non-derivatized, GC-MS Spectrumsplash10-00dl-9000000000-518fbdd189797b447c9eSpectrum
GC-MSIsoamyl butyrate, non-derivatized, GC-MS Spectrumsplash10-00di-9000000000-84f324a87c41b088fe0bSpectrum
GC-MSIsoamyl butyrate, non-derivatized, GC-MS Spectrumsplash10-00dl-9000000000-be743bf025ce1c0dc836Spectrum
GC-MSIsoamyl butyrate, non-derivatized, GC-MS Spectrumsplash10-00dl-9000000000-518fbdd189797b447c9eSpectrum
GC-MSIsoamyl butyrate, non-derivatized, GC-MS Spectrumsplash10-00di-9000000000-84f324a87c41b088fe0bSpectrum
Predicted GC-MSIsoamyl butyrate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-006x-9000000000-ca7737b2c3b31c24315fSpectrum
Predicted GC-MSIsoamyl butyrate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ab9-7900000000-fc5d5da4c39a811cfdfd2016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9100000000-0d00e86809eeaef208342016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05fu-9000000000-aa69778b86e4cc73b0752016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0aor-9700000000-aaab94c97872be6137362016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kr-9100000000-6b639a9651d84b1a2f4c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014l-9000000000-224958884fe5e9847ccf2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-7b29cd57613420db0e312021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9000000000-1237720a92a04d5cf9512021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9000000000-0bbbb863de09ed47dbdf2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-9000000000-6323d067d73b0b4350d52021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fr-9000000000-98a6d74da614b95857812021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-8ebd03e4939c0037677f2021-09-23View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental)Spectrum
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
Food Biomarker OntologyNot Available
VMH 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).