Showing Compound Card for Methyl valerate (CDB000642)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraProtein targetPathwaysConcentrationsLinksReferences Show 2 proteinsXML
Record Information
Version1.0
Created at2020-03-19 00:48:18 UTC
Updated at2020-12-07 19:07:36 UTC
CannabisDB IDCDB000642
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameMethyl valerate
DescriptionMethyl valerate also known as methyl pentanoate 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. Fatty acid methyl esters are used to produce detergents and biodiesel. In fact, most of the molecules in biodiesel are fatty acid methyl esters, usually obtained from vegetable oils by transesterification. Methyl valerate is a very hydrophobic molecule, practically insoluble in water. In a very pure form (greater than 99.5%) it is used as a plasticizer in the manufacture of plastics. Methyl pentanoate is commonly used in fragrances, beauty care, soap, and laundry detergents. Methyl pentanoate is also used as a flavouring agent. It is a sweet, apple, and fruity tasting compound. Methyl pentanoate has been detected, but not quantified, in several different foods, such as tea, herbs and spices, asian pears, alcoholic beverages, and coffee and coffee products. Methyl pentanoate has also been reported to be a volatile component in cannabis samples (PMID: 26657499 ).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
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
Chemical FormulaC6H12O2
Average Molecular Weight116.16
Monoisotopic Molecular Weight116.0837
IUPAC Namemethyl pentanoate
Traditional Namemethyl valerate
CAS Registry Number624-24-8
SMILES
CCCCC(=O)OC
InChI Identifier
InChI=1S/C6H12O2/c1-3-4-5-6(7)8-2/h3-5H2,1-2H3
InChI KeyHNBDRPTVWVGKBR-UHFFFAOYSA-N
Chemical Taxonomy
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
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Industrial application:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point<25 °CWikipedia
Boiling Point126 °CWikipedia
Water Solubility5.06 mg/mL at 25 °CNot Available
logP1.96Not Available
Predicted Properties
PropertyValueSource
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-05g3-9000000000-3d3adbe1cca028b650fe2015-03-01View Spectrum
GC-MSMethyl valerate, non-derivatized, GC-MS Spectrumsplash10-05g3-9000000000-6fe0175afcb595d513f3Spectrum
GC-MSMethyl valerate, non-derivatized, GC-MS Spectrumsplash10-05ic-9000000000-ea14ad55305a1e4329acSpectrum
GC-MSMethyl valerate, non-derivatized, GC-MS Spectrumsplash10-00fr-9000000000-d6018f997a3de662f274Spectrum
GC-MSMethyl valerate, non-derivatized, GC-MS Spectrumsplash10-05g3-9000000000-6fe0175afcb595d513f3Spectrum
GC-MSMethyl valerate, non-derivatized, GC-MS Spectrumsplash10-05ic-9000000000-ea14ad55305a1e4329acSpectrum
GC-MSMethyl valerate, non-derivatized, GC-MS Spectrumsplash10-00fr-9000000000-d6018f997a3de662f274Spectrum
Predicted GC-MSMethyl valerate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-056r-9100000000-8a8b8d0c8e5cb744f5e7Spectrum
Predicted GC-MSMethyl valerate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSMethyl valerate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014r-9500000000-3585c156b5515ed0618b2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014u-9200000000-ff33dee65764531f32ff2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-2e80305ad0188aecdf512016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-5900000000-f2c8e6dfb2d3ccaf95bd2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0159-9500000000-ffc8d38d77403813e3562016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9000000000-3d2b8f2f0bb25659d0222016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-9000000000-1fe8bbf8f6ab17ae0b2b2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-9000000000-57d639114f646b9b43562021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9000000000-0e1dc062d088749b73052021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0673-9200000000-9b31c17ac2c8afc8b8582021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-9000000000-4199311cd2329183f6872021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-70dc69e295103d7cec272021-09-25View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental)Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)Spectrum
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
Receptors
Protein NameGene NameLocusUniprot IDDetails
Taste receptor type 1 member 3TAS1R31p36.33Q7RTX0 details
Taste receptor type 1 member 2TAS1R21p36.13Q8TE23 details
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0031207
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB003229
KNApSAcK IDC00053483
Chemspider ID11706
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMethyl pentanoate
METLIN IDNot Available
PubChem Compound12206
PDB IDNot Available
ChEBI IDNot Available
References
General References
  1. Rice S, Koziel JA: Characterizing the Smell of Marijuana by Odor Impact of Volatile Compounds: An Application of Simultaneous Chemical and Sensory Analysis. PLoS One. 2015 Dec 10;10(12):e0144160. doi: 10.1371/journal.pone.0144160. eCollection 2015. [PubMed:26657499 ]