Record Information
Version1.0
Creation date2010-04-08 22:14:14 UTC
Update date2018-01-23 20:04:03 UTC
Primary IDFDB019246
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePropyl butyrate
DescriptionPresent in many fruits, e.g. apple, apricot, banana, melon, papaya etc., also present in Camembert and other cheeses. Flavouring ingredient. Propyl butyrate is found in pomes, milk and milk products, and fruits.
CAS Number105-66-8
Structure
Thumb
Synonyms
SynonymSource
1-Propyl butyrateChEBI
Butanoic acid, propyl esterChEBI
Butyric acid, propyl esterChEBI
N-Butyric acid N-propyl esterChEBI
N-Propanol butyrateChEBI
N-Propyl butyrateChEBI
N-Propyl N-butyrateChEBI
N-Propyl-N-butanoateChEBI
Propyl butanoateChEBI
Propyl ester OF butanoic acidChEBI
Propyl N-butyrateChEBI
1-Propyl butyric acidGenerator
Butanoate, propyl esterGenerator
Butyrate, propyl esterGenerator
N-Butyrate N-propyl esterGenerator
N-Propanol butyric acidGenerator
N-Propyl butyric acidGenerator
N-Propyl N-butyric acidGenerator
N-Propyl-N-butanoic acidGenerator
Propyl butanoic acidGenerator
Propyl ester OF butanoateGenerator
Propyl N-butyric acidGenerator
Propyl butyric acidGenerator
Propyl bytanoateHMDB
Propionyl butyric acidGenerator
N-butyric acid n-propyl esterbiospider
N-propyl butyratebiospider
N-propyl n-butyratebiospider
N-propyl-n-butanoatebiospider
Propyl butyratedb_source
Propyl ester of butanoic acidbiospider
Propyl n-butyratebiospider
Predicted Properties
PropertyValueSource
Water Solubility4.2 g/LALOGPS
logP2.32ALOGPS
logP1.95ChemAxon
logS-1.5ALOGPS
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
Polarizability15.44 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC7H14O2
IUPAC namepropyl butanoate
InChI IdentifierInChI=1S/C7H14O2/c1-3-5-7(8)9-6-4-2/h3-6H2,1-2H3
InChI KeyHUAZGNHGCJGYNP-UHFFFAOYSA-N
Isomeric SMILESCCCOC(=O)CCC
Average Molecular Weight130.1849
Monoisotopic Molecular Weight130.099379692
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
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 64.58%; H 10.84%; O 24.58%DFC
Melting PointMp -95.2°DFC
Boiling PointBp14 39°DFC
Experimental Water Solubility1.62 mg/mL at 17 oCYALKOWSKY,SH & DANNENFELSER,RM (1992)
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd204 0.87DFC
Refractive Indexn20D 1.4001DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0076-9000000000-e720d1b1a41e521965bfView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-006x-9000000000-d427ef5d780cc2d54eacView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00du-9000000000-30a3292ce66cabc986f6View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0076-9000000000-e720d1b1a41e521965bfView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-006x-9000000000-d427ef5d780cc2d54eacView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00du-9000000000-30a3292ce66cabc986f6View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-006x-9100000000-f12d07aeced3edb1c8a0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-4900000000-16a68331834f2a037b6fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00ec-9200000000-f8bb4265a33868a226dcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-ef7a7ef6fb83c00aa94bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00or-9800000000-449fa7c7e15529fa8c82View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kr-9100000000-df78dc6ce63f63c3a018View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-9000000000-36b59ab4a96d09bab01cView in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID7482
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID7770
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB39618
CRC / DFC (Dictionary of Food Compounds) IDHCX15-D:LVV07-N
EAFUS ID3194
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet ID105-66-8
GoodScent IDrw1009231
SuperScent IDNot Available
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
pineapple
  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. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
solvent
  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
fruity
  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.
apricot
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rancid
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweaty
  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