Canmetcon
Record Information
Version1.0
Creation date2010-04-08 22:04:56 UTC
Update date2018-01-23 18:49:17 UTC
Primary IDFDB001367
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePropyl propionate
DescriptionFlavouring ingredient. Propyl propionate is found in black elderberry.
CAS Number106-36-5
Structure
Thumb
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
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
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
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-056r-9000000000-b0a31f4b7c2db804c2a6View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4r-9000000000-34caa674731bfbd2ddb6View in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-014i-1900000000-d4267491a41a351ccb29View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-056r-9000000000-9a4b5d04bf6b06ff65daView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-056r-9000000000-b0a31f4b7c2db804c2a6View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4r-9000000000-34caa674731bfbd2ddb6View in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-014i-1900000000-d4267491a41a351ccb29View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-056r-9000000000-9a4b5d04bf6b06ff65daView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6u-9000000000-238f350805b3a692908eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-8900000000-9f2075e77400d2cdfda4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052f-9000000000-bb334d4e6fe6af4c7d78View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-395daa75870911da56f6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-066r-9700000000-bd1735070c320609cdffView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ab9-9100000000-0b900788353e2de4669dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-718f6ab4f24e7fccd311View in MoNA
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
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).