Canmetcon
Record Information
Version1.0
Creation date2010-04-08 22:04:56 UTC
Update date2015-07-20 21:40:00 UTC
Primary IDFDB001358
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameButyl propionate
DescriptionFlavouring ingredient
CAS Number590-01-2
Structure
Thumb
Synonyms
SynonymSource
Butyl propanoic acidGenerator
Butyl ester OF propanoic acidHMDB
FEMA 2211HMDB
N-Butyl N-propionateHMDB
N-Butyl propanoateHMDB
N-Butyl propionateHMDB
Propanoic acid, butyl esterHMDB
Propionic acid, butyl esterHMDB
N-ButylpropionateHMDB
Butyl propanoateHMDB
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
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
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
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-9000000000-fe604893272116d73ad4View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-9000000000-e56127e16d22512455a7View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9000000000-59f1a9e240d24464e512View in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-001i-4900000000-41db17d7771b889f24b2View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-9000000000-37f42e865be80a64a749View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-9000000000-fe604893272116d73ad4View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-9000000000-e56127e16d22512455a7View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9000000000-59f1a9e240d24464e512View in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-001i-4900000000-41db17d7771b889f24b2View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-9000000000-37f42e865be80a64a749View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6r-9000000000-a540c52c043e3ad93622View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-053r-7900000000-b715412874cd4b868804View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9100000000-62acdb8659e1fbdf6d75View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-f27f7519f972d0146e50View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-056r-9700000000-4845e92b5720c8b629dcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05fr-9100000000-c53ceefe8a4e582f2f91View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-b2b798a2cf4d9939d072View in MoNA
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
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