Record Information
Version1.0
Creation date2010-04-08 22:05:53 UTC
Update date2019-11-26 02:59:27 UTC
Primary IDFDB003640
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMethylajoene
DescriptionMethylajoene, also known as 1,2-butadien or 1-methylallene, is a member of the class of compounds known as acyclic allenes. Acyclic allenes are acyclic hydrocarbons (and by extension, derivatives formed by substitution) having two double bonds from one carbon atom to two others. Methylajoene can be found in soft-necked garlic, which makes methylajoene a potential biomarker for the consumption of this food product.
CAS Number590-19-2
Structure
Thumb
Synonyms
SynonymSource
1,2-ButadienChEBI
1,2-ButadieneChEBI
1-MethylalleneChEBI
Buta-1,2-dienChEBI
CH2=C=ch-CH3ChEBI
MethylalleneChEBI
Predicted Properties
PropertyValueSource
Water Solubility101 g/LALOGPS
logP2.3ALOGPS
logP1.73ChemAxon
logS0.27ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity19.93 m³·mol⁻¹ChemAxon
Polarizability6.87 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC4H6
IUPAC namebuta-1,2-diene
InChI IdentifierInChI=1S/C4H6/c1-3-4-2/h4H,1H2,2H3
InChI KeyQNRMTGGDHLBXQZ-UHFFFAOYSA-N
Isomeric SMILESCC=C=C
Average Molecular Weight54.092
Monoisotopic Molecular Weight54.046950193
Classification
Description belongs to the class of organic compounds known as acyclic allenes. These are acyclic hydrocarbons (and by extension, derivatives formed by substitution) having two double bonds from one carbon atom to two others.
KingdomOrganic compounds
Super ClassAllenes
ClassAcyclic allenes
Sub ClassNot Available
Direct ParentAcyclic allenes
Alternative Parents
Substituents
  • Acyclic allene
  • Unsaturated aliphatic hydrocarbon
  • Unsaturated hydrocarbon
  • Hydrocarbon
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9000000000-575539396f92859ee5e4JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-4c18655e846923056a71JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-e28579f4c3bd727f2fb3JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-9000000000-7031b766ca514dc531b4JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-9000000000-14ec9b6ecf3e61998555JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-9000000000-0d7151bf86191c33e42dJSpectraViewer
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDMETHYL-AJOENE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / Bioactivities
DescriptorIDDefinitionReference
hypocholesterolemicDUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).