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Showing Compound Propyl propionate (FDB001367)

Record Information
Version1.0
Creation date2010-04-08 22:04:56 UTC
Update date2019-11-26 02:56:23 UTC
Primary IDFDB001367
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePropyl propionate
DescriptionPropyl 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). Propyl propionate is a sweet, bitter, and chemical tasting compound. Propyl propionate has been detected, but not quantified in, a few different foods, such as apples (Malus pumila), black elderberries (Sambucus nigra), and sweet cherries (Prunus avium). This could make propyl propionate a potential biomarker for the consumption of these foods. Propyl propionate, with regard to humans, has been found to be associated with several diseases such as ulcerative colitis, crohn's disease, and nonalcoholic fatty liver disease; propyl 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 Propyl propionate.
CAS Number106-36-5
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
N-Propyl N-propionateChEBI
N-Propyl propanoateChEBI
N-Propyl propionateChEBI
Propanoic acid, propyl esterChEBI
Propionic acid N-propyl esterChEBI
Propionic acid, propyl esterChEBI
Propyl ester OF propanoic acidChEBI
Propyl propanoateChEBI
N-Propyl N-propionic acidGenerator
N-Propyl propanoic acidGenerator
N-Propyl propionic acidGenerator
Propanoate, propyl esterGenerator
Propionate N-propyl esterGenerator
Propionate, propyl esterGenerator
Propyl ester OF propanoateGenerator
Propyl propanoic acidGenerator
Propyl propionic acidGenerator
FEMA 2958HMDB
Propyl-propanoateHMDB
Propylester kyseliny propionoveHMDB
N-propyl n-propionatebiospider
N-propyl propanoatebiospider
N-propyl propionatebiospider
Propionic acid n-propyl esterbiospider
Propyl ester of propanoic acidbiospider
Propyl propionatedb_source
Predicted Properties
PropertyValueSource
Water Solubility10.9 g/LALOGPS
logP1.81ALOGPS
logP1.5ChemAxon
logS-1ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity31.31 m³·mol⁻¹ChemAxon
Polarizability13.37 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H12O2
IUPAC namepropyl propanoate
InChI IdentifierInChI=1S/C6H12O2/c1-3-5-8-6(7)4-2/h3-5H2,1-2H3
InChI KeyMCSINKKTEDDPNK-UHFFFAOYSA-N
Isomeric SMILESCCCOC(=O)CC
Average Molecular Weight116.1583
Monoisotopic Molecular Weight116.083729628
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 Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 62.04%; H 10.41%; O 27.55%DFC
Melting Point-75.9 oC
Boiling PointBp 122°DFC
Experimental Water Solubility5.3 mg/mL at 25 oCSUZUKI,T (1991)
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd0 0.89DFC
Refractive Indexn20D 1.3910DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSPropyl propionate, non-derivatized, GC-MS Spectrumsplash10-056r-9000000000-b0a31f4b7c2db804c2a6Spectrum
GC-MSPropyl propionate, non-derivatized, GC-MS Spectrumsplash10-0a4r-9000000000-34caa674731bfbd2ddb6Spectrum
GC-MSPropyl propionate, non-derivatized, GC-MS Spectrumsplash10-014i-1900000000-d4267491a41a351ccb29Spectrum
GC-MSPropyl propionate, non-derivatized, GC-MS Spectrumsplash10-056r-9000000000-9a4b5d04bf6b06ff65daSpectrum
GC-MSPropyl propionate, non-derivatized, GC-MS Spectrumsplash10-056r-9000000000-b0a31f4b7c2db804c2a6Spectrum
GC-MSPropyl propionate, non-derivatized, GC-MS Spectrumsplash10-0a4r-9000000000-34caa674731bfbd2ddb6Spectrum
GC-MSPropyl propionate, non-derivatized, GC-MS Spectrumsplash10-014i-1900000000-d4267491a41a351ccb29Spectrum
GC-MSPropyl propionate, non-derivatized, GC-MS Spectrumsplash10-056r-9000000000-9a4b5d04bf6b06ff65daSpectrum
Predicted GC-MSPropyl propionate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a6u-9000000000-238f350805b3a692908eSpectrum
Predicted GC-MSPropyl propionate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-8900000000-9f2075e77400d2cdfda42016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052f-9000000000-bb334d4e6fe6af4c7d782016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-395daa75870911da56f62016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-066r-9700000000-bd1735070c320609cdff2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ab9-9100000000-0b900788353e2de4669d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-718f6ab4f24e7fccd3112016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9200000000-e2c36297d2888ac3cbe72021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ab9-9000000000-a771e88f899fc64070d22021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9000000000-fba1839ec73bd434481a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9000000000-a02a704874a23b4214232021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-6fec4698bc1d0aed83542021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-6bf9c8da55659331ecd92021-09-22View Spectrum
NMRNot Available
ChemSpider ID7515
ChEMBL IDCHEMBL3185284
KEGG Compound IDNot Available
Pubchem Compound ID7803
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB30059
CRC / DFC (Dictionary of Food Compounds) IDDFP47-D:BZS54-G
EAFUS ID3235
Dr. Duke IDPROPIONIC-ACID-PROPYL-ESTER
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID106-36-5
GoodScent IDrw1029321
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.
sharp
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
chemical
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
pungent
  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.
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
bitter
  1. Ayana Wiener, Marina Shudler, Anat Levit, Masha Y. Niv. BitterDB: a database of bitter compounds. Nucleic Acids Res 2012, 40(Database issue):D413-419. DOI:10.1093/nar/gkr755
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).