Record Information
Version1.0
Creation date2010-04-08 22:05:42 UTC
Update date2018-01-23 18:57:17 UTC
Primary IDFDB003229
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMethyl pentanoate
DescriptionPresent in baked potato, red chilli (Capsicum frutescens), wines, coffee, black tea, honey, olive, Bourbon vanilla, melon, papaya, pineapple and other fruits. Flavouring agent. Methyl pentanoate is found in many foods, some of which are tea, alcoholic beverages, fruits, and potato.
CAS Number624-24-8
Structure
Thumb
Synonyms
SynonymSource
Methyl pentanoic acidGenerator
FEMA 2752HMDB
Methyl ester OF pentanoic acidHMDB
Methyl N-valerateHMDB
Methyl valerateHMDB
Methyl valerianateHMDB
N-Valeric acid methyl esterHMDB
Pentanoic acid, methyl esterHMDB
Valeric acid methyl esterHMDB
Valeric acid, methyl esterHMDB
Methyl ester of pentanoic acidbiospider
Methyl n-valeratebiospider
Methyl pentanoatedb_source
N-valeric acid methyl esterbiospider
Predicted Properties
PropertyValueSource
Water Solubility7.51 g/LALOGPS
logP1.75ALOGPS
logP1.51ChemAxon
logS-1.2ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity31.24 m³·mol⁻¹ChemAxon
Polarizability13.34 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC6H12O2
IUPAC namemethyl pentanoate
InChI IdentifierInChI=1S/C6H12O2/c1-3-4-5-6(7)8-2/h3-5H2,1-2H3
InChI KeyHNBDRPTVWVGKBR-UHFFFAOYSA-N
Isomeric SMILESCCCCC(=O)OC
Average Molecular Weight116.1583
Monoisotopic Molecular Weight116.083729628
Classification
Description belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid methyl esters
Alternative Parents
Substituents
  • Fatty acid methyl ester
  • Methyl 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 DescriptorsNot Available
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 PointNot Available
Boiling PointBp130 74-79°DFC
Experimental Water Solubility5.06 mg/mL at 25 oCKUHNE,R et al. (1995)
Experimental logP1.96HANSCH,C ET AL. (1995)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd204 0.89DFC
Refractive Indexn20D 1.3969DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05g3-9000000000-6fe0175afcb595d513f3View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05ic-9000000000-ea14ad55305a1e4329acView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00fr-9000000000-d6018f997a3de662f274View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05g3-9000000000-6fe0175afcb595d513f3View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05ic-9000000000-ea14ad55305a1e4329acView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00fr-9000000000-d6018f997a3de662f274View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-056r-9100000000-8a8b8d0c8e5cb744f5e7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014r-9500000000-3585c156b5515ed0618bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014u-9200000000-ff33dee65764531f32ffView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-2e80305ad0188aecdf51View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-5900000000-f2c8e6dfb2d3ccaf95bdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0159-9500000000-ffc8d38d77403813e356View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9000000000-3d2b8f2f0bb25659d022View in MoNA
MSMass Spectrum (Electron Ionization)splash10-05g3-9000000000-3d3adbe1cca028b650feView in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID11706
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID12206
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31207
CRC / DFC (Dictionary of Food Compounds) IDCTS63-D:CTS56-D
EAFUS ID2559
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1008901
SuperScent IDNot Available
Wikipedia IDMethyl_pentanoate
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
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green
  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.
apple
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
pineapple
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
nutty
  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