1-(2,4,6-Trimethoxyphenyl)-1,3-butanedione (CHEM024683)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 21:51:28 UTC
Update Date2016-11-09 01:17:56 UTC
Accession NumberCHEM024683
Identification
Common Name1-(2,4,6-Trimethoxyphenyl)-1,3-butanedione
ClassSmall Molecule
Description1-(2,4,6-Trimethoxyphenyl)-1,3-butanedione is found in herbs and spices. 1-(2,4,6-Trimethoxyphenyl)-1,3-butanedione is a constituent of Eugenia caryophyllata (clove) oil
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
2,4,6-TrimethoxybenzoylacetoneHMDB
EugenoneHMDB
Chemical FormulaC13H16O5
Average Molecular Mass252.263 g/mol
Monoisotopic Mass252.100 g/mol
CAS Registry Number480-27-3
IUPAC Name1-(2,4,6-trimethoxyphenyl)butane-1,3-dione
Traditional Name1-(2,4,6-trimethoxyphenyl)butane-1,3-dione
SMILESCOC1=CC(OC)=C(C(=O)CC(C)=O)C(OC)=C1
InChI IdentifierInChI=1S/C13H16O5/c1-8(14)5-10(15)13-11(17-3)6-9(16-2)7-12(13)18-4/h6-7H,5H2,1-4H3
InChI KeyZYRBXTNFHYZHSK-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlkyl-phenylketones
Alternative Parents
Substituents
  • Alkyl-phenylketone
  • Butyrophenone
  • Anisole
  • Benzoyl
  • Phenoxy compound
  • Phenol ether
  • Aryl alkyl ketone
  • Methoxybenzene
  • Alkyl aryl ether
  • 1,3-diketone
  • 1,3-dicarbonyl compound
  • Monocyclic benzene moiety
  • Benzenoid
  • Ether
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.27 g/LALOGPS
logP1.18ALOGPS
logP1.28ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)8.13ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity65.75 m³·mol⁻¹ChemAxon
Polarizability25.37 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000f-9750000000-4db0decd9b0a41f8c8b9Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udr-0090000000-38a6917eff9a26908fc4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f79-2090000000-f710261c791ecbe8c6ebSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-6690000000-9e0cf68a7bfdd3fe1e90Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0190000000-35dc01d7e40130084923Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0gb9-2960000000-9b7acc6f36dc335f2297Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-07w9-3920000000-d29fc6b0dd45432ed246Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0190000000-39dfe44c745ced00d086Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0910000000-8434623f19ecff3ba8ddSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0005-5900000000-cadacb5473f29bd0f62bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0090000000-02e16f3c367e7f32658eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0pb9-1190000000-ef2825b974d90c19a1ffSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9400000000-ac9de5f47a61f090469eSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0030668
FooDB IDFDB002581
Phenol Explorer IDNot Available
KNApSAcK IDC00058117
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID4476160
ChEBI ID169678
PubChem Compound ID5317271
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.