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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:16:00 UTC
Update Date2022-03-07 02:54:49 UTC
HMDB IDHMDB0036208
Secondary Accession Numbers
  • HMDB36208
Metabolite Identification
Common Name2-Propenyl 2-ethylbutanoate
Description2-Propenyl 2-ethylbutanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on 2-Propenyl 2-ethylbutanoate.
Structure
Data?1563862837
Synonyms
ValueSource
2-Propenyl 2-ethylbutanoic acidGenerator
2-Propenyl 2-ethylbutyrateHMDB
Allyl 2-ethyl butyrateHMDB
Allyl 2-ethylbutanoateHMDB
Allyl 2-ethylbutyrateHMDB
Butanoic acid, 2-ethyl-, 2-propen-1-yl esterHMDB
Butanoic acid, 2-ethyl-, 2-propenyl esterHMDB
Butyric acid, 2-ethyl-, 2-propenyl esterHMDB
Butyric acid, 2-ethyl-, allyl esterHMDB
Butyric acid, 2-ethyl-, allyl ester (8ci)HMDB
Chemical FormulaC9H16O2
Average Molecular Weight156.2221
Monoisotopic Molecular Weight156.115029756
IUPAC Nameprop-2-en-1-yl 2-ethylbutanoate
Traditional Nameprop-2-en-1-yl 2-ethylbutanoate
CAS Registry Number7493-69-8
SMILES
CCC(CC)C(=O)OCC=C
InChI Identifier
InChI=1S/C9H16O2/c1-4-7-11-9(10)8(5-2)6-3/h4,8H,1,5-7H2,2-3H3
InChI KeyNBKXNUWCFMZFMM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid 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

Biological location

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point165 - 167 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.14 g/LALOGPS
logP3.05ALOGPS
logP2.79ChemAxon
logS-2.1ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity44.98 m³·mol⁻¹ChemAxon
Polarizability18.15 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+136.45131661259
DarkChem[M-H]-134.43431661259
DeepCCS[M+H]+137.94630932474
DeepCCS[M-H]-135.07330932474
DeepCCS[M-2H]-172.01730932474
DeepCCS[M+Na]+147.05230932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Propenyl 2-ethylbutanoateCCC(CC)C(=O)OCC=C1277.4Standard polar33892256
2-Propenyl 2-ethylbutanoateCCC(CC)C(=O)OCC=C1005.2Standard non polar33892256
2-Propenyl 2-ethylbutanoateCCC(CC)C(=O)OCC=C1042.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Propenyl 2-ethylbutanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-006x-9100000000-753e8295411468e511d32017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Propenyl 2-ethylbutanoate 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 - 2-Propenyl 2-ethylbutanoate 10V, Positive-QTOFsplash10-0a4l-8900000000-0be01589ca8ca713ed082016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl 2-ethylbutanoate 20V, Positive-QTOFsplash10-0006-9100000000-d7b4be5213f3891fed0a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl 2-ethylbutanoate 40V, Positive-QTOFsplash10-0006-9000000000-6f0ca53871912e76e7162016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl 2-ethylbutanoate 10V, Negative-QTOFsplash10-0a4i-3900000000-5be9470a61fcb0cad29e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl 2-ethylbutanoate 20V, Negative-QTOFsplash10-01b9-8900000000-384dd6a62aa2683536d52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl 2-ethylbutanoate 40V, Negative-QTOFsplash10-00y0-9100000000-a0ee54461bdd853d26962016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl 2-ethylbutanoate 10V, Negative-QTOFsplash10-066r-0900000000-65fb7313fb8303ee8e6f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl 2-ethylbutanoate 20V, Negative-QTOFsplash10-014i-3900000000-a356d4055c0694d1843e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl 2-ethylbutanoate 40V, Negative-QTOFsplash10-0a4j-9000000000-0336c75f59947f5f50582021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl 2-ethylbutanoate 10V, Positive-QTOFsplash10-00r7-9200000000-6dbcf773052cb6482bf12021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl 2-ethylbutanoate 20V, Positive-QTOFsplash10-006x-9000000000-aa5db86a64d32433719b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl 2-ethylbutanoate 40V, Positive-QTOFsplash10-0006-9000000000-75cdb1962dba2b8922922021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB015066
KNApSAcK IDNot Available
Chemspider ID55337
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61408
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.