Record Information
Version1.0
Creation date2010-04-08 22:10:11 UTC
Update date2019-11-26 03:06:48 UTC
Primary IDFDB012448
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePentyl butanoate
DescriptionPentyl butanoate, also known as amyl butyrate or amyl butyric acid, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Pentyl butanoate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
CAS Number540-18-1
Structure
Thumb
Synonyms
SynonymSource
Amyl butanoateChEBI
Amyl butyrateChEBI
N-Amyl butyrateChEBI
Amyl butanoic acidGenerator
Amyl butyric acidGenerator
N-Amyl butyric acidGenerator
Pentyl butanoic acidGenerator
1-Pentyl butyrateHMDB
Butanoic acid, pentyl esterHMDB
Butyric acid, pentyl esterHMDB
FEMA 2059HMDB
N-Amyl butyrate, 8ciHMDB
N-Amyl N-butyrateHMDB
N-Pentyl butanoateHMDB
N-Pentyl butyrateHMDB
N-Pentyl N-butyrateHMDB
Pentyl butanoate, 9ciHMDB
Pentyl butyrateHMDB
N-amyl butyratebiospider
n-Amyl butyrate, 8CIdb_source
N-amyl n-butyratebiospider
N-pentyl butanoatebiospider
N-pentyl butyratebiospider
N-pentyl n-butyratebiospider
Pentyl butanoate, 9CIdb_source
Predicted Properties
PropertyValueSource
Water Solubility0.37 g/LALOGPS
logP3.32ALOGPS
logP2.84ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity45.12 m³·mol⁻¹ChemAxon
Polarizability19.43 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC9H18O2
IUPAC namepentyl butanoate
InChI IdentifierInChI=1S/C9H18O2/c1-3-5-6-8-11-9(10)7-4-2/h3-8H2,1-2H3
InChI KeyCFNJLPHOBMVMNS-UHFFFAOYSA-N
Isomeric SMILESCCCCCOC(=O)CCC
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 stateNot Available
Physical DescriptionNot Available
Mass CompositionC 68.31%; H 11.46%; O 20.22%DFC
Melting PointMp -73.2°DFC
Boiling PointBp 185°DFC
Experimental Water Solubility0.06 mg/mL at 20 oCSTEPHEN,H & STEPHEN,T (1963)
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd184 0.87DFC
Refractive Indexn20D 1.4123DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-00dl-9000000000-f03a71b8badf2de6ff09Spectrum
EI-MSMass Spectrum (Electron Ionization)splash10-0a4i-9800000000-24fa3ff739ff064312abSpectrum
EI-MSMass Spectrum (Electron Ionization)splash10-0a4i-8900000000-5b42adf83e422cffefb6Spectrum
GC-MSPentyl butanoate, non-derivatized, GC-MS Spectrumsplash10-00dl-9000000000-6fa919338a6659829346Spectrum
GC-MSPentyl butanoate, non-derivatized, GC-MS Spectrumsplash10-00di-9000000000-9983d3bae455366d38f6Spectrum
GC-MSPentyl butanoate, non-derivatized, GC-MS Spectrumsplash10-006x-9000000000-937c8363d4b8c7c59575Spectrum
GC-MSPentyl butanoate, non-derivatized, GC-MS Spectrumsplash10-00dl-9000000000-6fa919338a6659829346Spectrum
GC-MSPentyl butanoate, non-derivatized, GC-MS Spectrumsplash10-00di-9000000000-9983d3bae455366d38f6Spectrum
GC-MSPentyl butanoate, non-derivatized, GC-MS Spectrumsplash10-006x-9000000000-937c8363d4b8c7c59575Spectrum
Predicted GC-MSPentyl butanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00dl-9000000000-f03a71b8badf2de6ff09Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ab9-7900000000-a07a966ce3fe708e9b0eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9100000000-5b2cf24f2417113b34acSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006x-9000000000-3e82e7f1166f8ec2d0d8Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0aor-9700000000-6350c49e277c764cff2aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kr-9100000000-49191276c743fb72a2cfSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014u-9000000000-83de45fae189d8de11f8Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052r-9400000000-4d66693cdb740c75bcd4Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kr-9000000000-f86bd3c639c9880fad5cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9000000000-90c7f8891927530e440aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dl-9000000000-648980b8cf460d26a8cfSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-006x-9000000000-4f6a68f6c4fc10f4466fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-ef8c0ff132ee32d62a59Spectrum
NMR
TypeDescriptionView
ChemSpider ID10428
ChEMBL IDCHEMBL3183048
KEGG Compound IDNot Available
Pubchem Compound ID10890
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34162
CRC / DFC (Dictionary of Food Compounds) IDDDT84-S:HGY21-J
EAFUS ID193
Dr. Duke IDAMYL-BUTYRATE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID540-18-1
GoodScent IDrw1004151
SuperScent ID10890
Wikipedia IDPentyl_butanoate
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / Bioactivities
DescriptorIDDefinitionReference
ataxigenicDUKE
flavor48318 A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.DUKE
sedative35717 A central nervous system depressant used to induce drowsiness or sleep or to reduce psychological excitement or anxiety.DUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
banana
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
  2. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
  3. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cherry
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
pineapple
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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.
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).