1-(2,4,5-Trimethoxyphenyl)-1,2-propanedione (CHEM026647)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 23:08:44 UTC
Update Date2016-11-09 01:18:18 UTC
Accession NumberCHEM026647
Identification
Common Name1-(2,4,5-Trimethoxyphenyl)-1,2-propanedione
ClassSmall Molecule
Description1-(2,4,5-Trimethoxyphenyl)-1,2-propanedione is found in herbs and spices. 1-(2,4,5-Trimethoxyphenyl)-1,2-propanedione is a constituent of Acorus calamus (sweet flag)
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC12H14O5
Average Molecular Mass238.237 g/mol
Monoisotopic Mass238.084 g/mol
CAS Registry Number2020-84-0
IUPAC Name1-(2,4,5-trimethoxyphenyl)propane-1,2-dione
Traditional Name1-(2,4,5-trimethoxyphenyl)propane-1,2-dione
SMILESCOC1=CC(OC)=C(OC)C=C1C(=O)C(C)=O
InChI IdentifierInChI=1S/C12H14O5/c1-7(13)12(14)8-5-10(16-3)11(17-4)6-9(8)15-2/h5-6H,1-4H3
InChI KeyUUZQHDNTPXKEID-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylpropanes
Direct ParentPhenylpropanes
Alternative Parents
Substituents
  • Phenylpropane
  • Anisole
  • Benzoyl
  • Phenol ether
  • Phenoxy compound
  • Aryl ketone
  • Methoxybenzene
  • Alkyl aryl ether
  • Alpha-diketone
  • Ketone
  • Ether
  • Organooxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • 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 Solubility0.47 g/LALOGPS
logP1.14ALOGPS
logP1.35ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)16.89ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity61.2 m³·mol⁻¹ChemAxon
Polarizability23.83 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, Positivesplash10-00ke-5910000000-27959c0c0254aa5b1751Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0079-0090000000-ca69caf6e8950517fc1aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0079-0190000000-4b1b307e12b13ea4bfbcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-2930000000-4f90e826461afa3a45a8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-b5056d4d894d14717b6bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0690000000-9ad3791a50fc3982d106Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0bvi-3910000000-cb2354acad1e06051c8fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000j-0690000000-ffaeb5634551cc1edebaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0970000000-fd7aca4e809bcefea4d1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-054p-9600000000-43e44b9c2f2191865502Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0090000000-06af7a7b4cfaef8ce230Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0920000000-69e67b91b6e79acba3edSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9510000000-a76550e24e54dfcd251bSpectrum
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 IDHMDB0031771
FooDB IDFDB008444
Phenol Explorer IDNot Available
KNApSAcK IDC00058004
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID24688363
ChEBI IDNot Available
PubChem Compound ID15172937
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.