1-(4-tert-Butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione (CHEM018059)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 04:54:39 UTC
Update Date2016-10-28 10:01:57 UTC
Accession NumberCHEM018059
Identification
Common Name1-(4-tert-Butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • Cosmetic Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Parsol 1789ChEMBL, MeSH
Butyl methoxydibenzoylmethaneChEMBL
AvobenzoneMeSH
4-Tert-butyl-4'-methoxydibenzoylmethaneMeSH
Parsol-1789MeSH
Butyl-methoxydibenzoylmethaneMeSH
BMDBM CPDMeSH
Chemical FormulaC20H22O3
Average Molecular Mass310.393 g/mol
Monoisotopic Mass310.157 g/mol
CAS Registry Number70356-09-1
IUPAC Name1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione
Traditional Nameavobenzone
SMILESCOC1=CC=C(C=C1)C(=O)CC(=O)C1=CC=C(C=C1)C(C)(C)C
InChI IdentifierInChI=1S/C20H22O3/c1-20(2,3)16-9-5-14(6-10-16)18(21)13-19(22)15-7-11-17(23-4)12-8-15/h5-12H,13H2,1-4H3
InChI KeyXNEFYCZVKIDDMS-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as retro-dihydrochalcones. These are a form of normal dihydrochalcones that are structurally distinguished by the lack of oxygen functionalities at the C2'- and C6'-positions.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassLinear 1,3-diarylpropanoids
Sub ClassChalcones and dihydrochalcones
Direct ParentRetro-dihydrochalcones
Alternative Parents
Substituents
  • Retro-dihydrochalcone
  • Alkyl-phenylketone
  • Butyrophenone
  • Phenylpropane
  • Phenylketone
  • Methoxybenzene
  • Aryl alkyl ketone
  • Aryl ketone
  • Phenoxy compound
  • Phenol ether
  • Benzoyl
  • Anisole
  • 1,3-diketone
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Benzenoid
  • 1,3-dicarbonyl compound
  • Ketone
  • Ether
  • Organooxygen compound
  • 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 Solubility0.00062 g/LALOGPS
logP4.98ALOGPS
logP4.56ChemAxon
logS-5.7ALOGPS
pKa (Strongest Acidic)9.88ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.37 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity91.75 m³·mol⁻¹ChemAxon
Polarizability34.86 ųChemAxon
Number of Rings2ChemAxon
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, Positivesplash10-03di-2930000000-8745be2d0831ee837063Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-qTof , Positivesplash10-004i-0301009001-6899df9cdc4f6074943cSpectrum
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-03di-1619000000-f818edacf6d19a9f7160Spectrum
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-03dr-3900000000-0c3f2cd90f17bc9fa504Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0049000000-f28da46dcd882aa663c0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dl-0497000000-d9a0f0054955e8acaed2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ikl-2690000000-e3eec7ff6a0d9bcdf547Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0019000000-d0b4bda2d451a54bc195Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0329000000-6e04c13448963ac56052Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0560-3970000000-9fafaeec04264251cdefSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03dr-0903000000-694921a17cf9c0164112Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-06ri-3910000000-87ad5a117f6dc5a2eacaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05n0-6930000000-93c0ced2d788aaaed2d4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0009000000-bb7feb569569c7990469Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0619000000-b83a76ec06d83575e6daSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00pj-2490000000-d421d1725d067744da73Spectrum
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 IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID46261
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available