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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:44:34 UTC
Update Date2021-10-13 06:17:13 UTC
HMDB IDHMDB0031638
Secondary Accession Numbers
  • HMDB31638
Metabolite Identification
Common NamePentyl propanoate
DescriptionPentyl propanoate, also known as amyl 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). Pentyl propanoate is a sweet, apricot, and fruity tasting compound. Pentyl propanoate is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on Pentyl propanoate.
Structure
Data?1563862150
Synonyms
ValueSource
Amyl propionateChEBI
N-Pentyl propionateChEBI
Propionic acid pentyl esterChEBI
Amyl propionic acidGenerator
N-Pentyl propionic acidGenerator
Propionate pentyl esterGenerator
Pentyl propanoic acidGenerator
Amyl propanoateHMDB
N-Amyl N-propionateHMDB
N-Amyl propionateHMDB
N-Pentyl propanoateHMDB
Pentyl propanateHMDB
Pentyl propionateHMDB
Propanoic acid, pentyl esterHMDB
Propionic acid, pentyl esterHMDB
Propionic acid, pentyl ester (6ci,7ci,8ci)HMDB
Chemical FormulaC8H16O2
Average Molecular Weight144.2114
Monoisotopic Molecular Weight144.115029756
IUPAC Namepentyl propanoate
Traditional Nameamyl propionate
CAS Registry Number624-54-4
SMILES
CCCCCOC(=O)CC
InChI Identifier
InChI=1S/C8H16O2/c1-3-5-6-7-10-8(9)4-2/h3-7H2,1-2H3
InChI KeyTWSRVQVEYJNFKQ-UHFFFAOYSA-N
Chemical Taxonomy
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

Biological location

Source

Route of exposure

Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-73.1 °CNot Available
Boiling Point167.00 to 169.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.81 mg/mL at 25 °CNot Available
LogP2.823 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1 g/LALOGPS
logP10(2.93) g/LALOGPS
logP10(2.39) g/LChemAxon
logS10(-2.2) g/LALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity40.51 m³·mol⁻¹ChemAxon
Polarizability17.51 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+132.37831661259
DarkChem[M-H]-129.75931661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Pentyl propanoate EI-B (Non-derivatized)splash10-0a6u-9000000000-11533b789e166ead320a2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Pentyl propanoate EI-B (Non-derivatized)splash10-0a6u-9000000000-11533b789e166ead320a2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pentyl propanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9000000000-973891def00843d4c5592016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pentyl propanoate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentyl propanoate 10V, Positive-QTOFsplash10-0002-7900000000-13cae92eb43bd687585c2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentyl propanoate 20V, Positive-QTOFsplash10-05fr-9100000000-9354d1e7ac50a39e0d722016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentyl propanoate 40V, Positive-QTOFsplash10-0abc-9000000000-f4226acb3745f07048dd2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentyl propanoate 10V, Negative-QTOFsplash10-052f-9700000000-eb49720900161892f8be2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentyl propanoate 20V, Negative-QTOFsplash10-05fr-9100000000-fbf9ad7fe8829a2061202016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentyl propanoate 40V, Negative-QTOFsplash10-0a4i-9000000000-ac25c9574b41c3e994112016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentyl propanoate 10V, Negative-QTOFsplash10-0079-9000000000-bb4d99f3ddf8032f197f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentyl propanoate 20V, Negative-QTOFsplash10-00di-9000000000-997bb3d13b7f8f8248d22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentyl propanoate 40V, Negative-QTOFsplash10-05fr-9000000000-1eba7c78ff20c3952da42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentyl propanoate 10V, Positive-QTOFsplash10-0596-9000000000-a9d9faa5eb947b8ccf752021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentyl propanoate 20V, Positive-QTOFsplash10-0596-9000000000-654c729d4c2a4d4f17652021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentyl propanoate 40V, Positive-QTOFsplash10-052f-9000000000-bc263b0274aeb54732262021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008287
KNApSAcK IDNot Available
Chemspider ID11716
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPentyl propanoate
METLIN IDNot Available
PubChem Compound12217
PDB IDNot Available
ChEBI ID87373
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1039001
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .