Record Information
Version1.0
Creation date2010-04-08 22:14:44 UTC
Update date2018-01-23 20:09:02 UTC
Primary IDFDB020017
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameButyl pentanoate
DescriptionPresent in apple, banana, blackberry, plum, jackfruit (Artocarpus heterophyllus), malt whisky and Bourbon vanilla. Flavouring agent. Butyl pentanoate is found in alcoholic beverages, pomes, and fruits.
CAS Number591-68-4
Structure
Thumb
Synonyms
SynonymSource
Butyl valerateHMDB
Butyl valerianateHMDB
FEMA 2217HMDB
N-Butyl pentanoateHMDB
N-Butyl valerateHMDB
Pentanoic acid, butyl esterHMDB
Valeric acid, butyl esterHMDB
Butyl pentanoatedb_source
N-butyl pentanoatebiospider
N-butyl valeratebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.41 g/LALOGPS
logP3.24ALOGPS
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
Polarizability19.57 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC9H18O2
IUPAC namebutyl pentanoate
InChI IdentifierInChI=1S/C9H18O2/c1-3-5-7-9(10)11-8-6-4-2/h3-8H2,1-2H3
InChI KeyOKJADYKTJJGKDX-UHFFFAOYSA-N
Isomeric SMILESCCCCOC(=O)CCCC
Average Molecular Weight158.238
Monoisotopic Molecular Weight158.13067982
Classification
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
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-92.8 oC
Boiling PointBp 186.5° (175°)DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd204 0.87DFC
Refractive Indexn20D 1.4118DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
ChemSpider ID55084
ChEMBL IDCHEMBL47155
KEGG Compound IDNot Available
Pubchem Compound ID61137
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40295
CRC / DFC (Dictionary of Food Compounds) IDCTS63-D:MJP63-C
EAFUS ID435
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1014011
SuperScent ID61137
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
apple
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
raspberry
  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.
pineapple
  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.
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