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Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2012-09-11 18:28:13 UTC
Update Date2019-07-23 06:14:09 UTC
HMDB IDHMDB0033714
Secondary Accession Numbers
  • HMDB33714
Metabolite Identification
Common Name2-Methyl-2-pentenal
Description2-Methyl-2-pentenal, also known as CH3CH2CH=c(CH3)cho or fema 3194, belongs to the class of organic compounds known as enals. These are an alpha,beta-unsaturated aldehyde of general formula RC=C-CH=O in which the aldehydic C=O function is conjugated to a C=C triple bond at the alpha,beta position. 2-Methyl-2-pentenal is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Methyl-2-pentenal is a fruity, gassy, and green tasting compound. Outside of the human body, 2-Methyl-2-pentenal is found, on average, in the highest concentration within safflowers. 2-Methyl-2-pentenal has also been detected, but not quantified in, several different foods, such as alcoholic beverages, coffee and coffee products, garden onions, fruits, and nuts. This could make 2-methyl-2-pentenal a potential biomarker for the consumption of these foods. Constituent of onion (Allium cepa) and chive leaves (Allium schoenoprasum)and is also found in fruits of cranberry, guava, grape, plum, in mustard, cognac, black tea, coffee, roasted peanuts, walnut and other foodstuffs.
Structure
Data?1563862449
Synonyms
ValueSource
(2E)-2-Methyl-2-pentenalHMDB
(e)-2-Methyl-2-pentenalHMDB
2,4-DimethylcrotonaldehydeHMDB
2-Methyl-(2E)-2-pentenalHMDB
2-Methyl-(e)-2-pentenalHMDB
2-Methyl-2-penten-1-alHMDB
2-Methyl-2-pentene-1-alHMDB
2-Methyl-2-pentenoic aldehydeHMDB
2-Methyl-3-ethylacroleinHMDB
2-Methylpent-2-enalHMDB
2-MethylpentenalHMDB
2-PropylidenepropionaldehydeHMDB
3-Ethyl-2-methylacraldehydeHMDB
alpha -Methyl-alpha -methylacroleinHMDB
alpha -Methyl-beta -ethylacroleinHMDB
alpha-Methyl-beta-ethylacroleinHMDB
beta -Ethyl-alpha -methylacroleinHMDB
beta-Ethyl-alpha-methylacroleinHMDB
CH3CH2CH=C(CH3)choHMDB
FEMA 3194HMDB
trans-2-Methyl-2-pentenalHMDB
Chemical FormulaC6H10O
Average Molecular Weight98.143
Monoisotopic Molecular Weight98.073164942
IUPAC Name(2Z)-2-methylpent-2-enal
Traditional Name(2Z)-2-methylpent-2-enal
CAS Registry Number623-36-9
SMILES
CC\C=C(\C)C=O
InChI Identifier
InChI=1S/C6H10O/c1-3-4-6(2)5-7/h4-5H,3H2,1-2H3/b6-4-
InChI KeyIDEYZABHVQLHAF-XQRVVYSFSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as enals. These are an alpha,beta-unsaturated aldehyde of general formula RC=C-CH=O in which the aldehydic C=O function is conjugated to a C=C triple bond at the alpha,beta position.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentEnals
Alternative Parents
Substituents
  • Enal
  • Organic oxide
  • Hydrocarbon derivative
  • Aldehyde
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility8.26 g/LALOGPS
logP1.74ALOGPS
logP1.6ChemAxon
logS-1.1ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity31 m³·mol⁻¹ChemAxon
Polarizability11.5 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-015d-9000000000-a9fcc5ace54f9f721d55Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-80dd10ce782facd37725Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0005-9000000000-fa6fc4e41d790f0a8243Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9000000000-a9e6eb88f500baf71992Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-d3fda61651136f19b553Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014j-9000000000-a898ad444137be6bde2aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9000000000-333788330f67071d19adSpectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen Locations
  • Feces
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB011832
KNApSAcK IDNot Available
Chemspider ID10383657
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12376292
PDB IDNot Available
ChEBI IDNot Available
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.. .