Record Information
Version1.0
Creation date2010-04-08 22:04:56 UTC
Update date2019-11-26 02:56:22 UTC
Primary IDFDB001358
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameButyl propionate
DescriptionButyl propionate belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Butyl propionate is a sweet, banana, and earthy tasting compound. Butyl propionate has been detected, but not quantified in, apples (Malus pumila) and sweet cherries (Prunus avium). This could make butyl propionate a potential biomarker for the consumption of these foods. Butyl propionate, with regard to humans, has been found to be associated with several diseases such as diarrhoea predominant irritable bowel syndrome, nonalcoholic fatty liver disease, and ulcerative colitis; butyl propionate has also been linked to the inborn metabolic disorder celiac disease. Based on a literature review a significant number of articles have been published on Butyl propionate.
CAS Number590-01-2
Structure
Thumb
Synonyms
SynonymSource
Butyl propionic acidGenerator
Butyl ester OF propanoic acidHMDB
Butyl propanoateHMDB
FEMA 2211HMDB
N-Butyl N-propionateHMDB
N-Butyl propanoateHMDB
N-Butyl propionateHMDB, MeSH
Propanoic acid, butyl esterHMDB
Propionic acid, butyl esterHMDB
N-ButylpropionateMeSH, HMDB
Butyl propanoic acidGenerator
Butyl ester of propanoic acidbiospider
Butyl propionatedb_source
Butyl propionate [UN1914] [Flammable liquid]biospider
N-butyl n-propionatebiospider
N-butyl propanoatebiospider
N-butyl propionatebiospider
Predicted Properties
PropertyValueSource
Water Solubility3.22 g/LALOGPS
logP2.38ALOGPS
logP1.95ChemAxon
logS-1.6ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity35.91 m³·mol⁻¹ChemAxon
Polarizability15.34 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC7H14O2
IUPAC namebutyl propanoate
InChI IdentifierInChI=1S/C7H14O2/c1-3-5-6-9-7(8)4-2/h3-6H2,1-2H3
InChI KeyBTMVHUNTONAYDX-UHFFFAOYSA-N
Isomeric SMILESCCCCOC(=O)CC
Average Molecular Weight130.1849
Monoisotopic Molecular Weight130.099379692
Classification
Description Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic acid esters
Alternative Parents
Substituents
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 64.58%; H 10.84%; O 24.58%DFC
Melting Point-89 oC
Boiling PointBp 145.5°DFC
Experimental Water Solubility1.5 mg/mL at 20 oCYALKOWSKY,SH & DANNENFELSER,RM (1992)
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd00 0.89DFC
Refractive Indexn20D 1.4010DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSButyl propionate, non-derivatized, GC-MS Spectrumsplash10-0a6r-9000000000-fe604893272116d73ad4Spectrum
GC-MSButyl propionate, non-derivatized, GC-MS Spectrumsplash10-0a6r-9000000000-e56127e16d22512455a7Spectrum
GC-MSButyl propionate, non-derivatized, GC-MS Spectrumsplash10-0a4i-9000000000-59f1a9e240d24464e512Spectrum
GC-MSButyl propionate, non-derivatized, GC-MS Spectrumsplash10-001i-4900000000-41db17d7771b889f24b2Spectrum
GC-MSButyl propionate, non-derivatized, GC-MS Spectrumsplash10-0a6r-9000000000-37f42e865be80a64a749Spectrum
GC-MSButyl propionate, non-derivatized, GC-MS Spectrumsplash10-0a6r-9000000000-fe604893272116d73ad4Spectrum
GC-MSButyl propionate, non-derivatized, GC-MS Spectrumsplash10-0a6r-9000000000-e56127e16d22512455a7Spectrum
GC-MSButyl propionate, non-derivatized, GC-MS Spectrumsplash10-0a4i-9000000000-59f1a9e240d24464e512Spectrum
GC-MSButyl propionate, non-derivatized, GC-MS Spectrumsplash10-001i-4900000000-41db17d7771b889f24b2Spectrum
GC-MSButyl propionate, non-derivatized, GC-MS Spectrumsplash10-0a6r-9000000000-37f42e865be80a64a749Spectrum
Predicted GC-MSButyl propionate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a6r-9000000000-a540c52c043e3ad93622Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-053r-7900000000-b715412874cd4b868804Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9100000000-62acdb8659e1fbdf6d75Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-f27f7519f972d0146e50Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-056r-9700000000-4845e92b5720c8b629dcSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05fr-9100000000-c53ceefe8a4e582f2f91Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-b2b798a2cf4d9939d072Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9000000000-9d96dac645724a0a386bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-64b67873db7bf040678dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-354ad2837e3caa867110Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9000000000-81e3913325dfb5c30096Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9000000000-fdb4699e033ee6ffa3abSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05fu-9000000000-1243b1a200892e68007eSpectrum
NMRNot Available
ChemSpider ID11045
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID11529
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB30052
CRC / DFC (Dictionary of Food Compounds) IDDFP47-D:BZQ59-B
EAFUS ID430
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1007651
SuperScent ID11529
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
banana
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
earthy
  1. 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.
weak
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rose
  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