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Showing metabocard for Pentyl propanoate (HMDB0031638)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:44:34 UTC
Update Date2019-07-23 06:09:10 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 an extremely weak basic (essentially neutral) compound (based on its pKa). Pentyl propanoate is a sweet, apricot, and fruity tasting compound. Outside of the human body,. A propanoate ester of pentan-1-ol.
Structure
Data?1563862150
MOLSDFPDBSMILESInChI
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

Source:

Biological location:

Role

Industrial application:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-73.1 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.81 mg/mL at 25 °CNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility1 g/LALOGPS
logP2.93ALOGPS
logP2.39ChemAxon
logS-2.2ALOGPS
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
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6u-9000000000-11533b789e166ead320aSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6u-9000000000-11533b789e166ead320aSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9000000000-973891def00843d4c559Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-7900000000-13cae92eb43bd687585cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fr-9100000000-9354d1e7ac50a39e0d72Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0abc-9000000000-f4226acb3745f07048ddSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052f-9700000000-eb49720900161892f8beSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05fr-9100000000-fbf9ad7fe8829a206120Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-ac25c9574b41c3e99411Spectrum
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 ID
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.. .