3',4',5'-Trimethoxyacetophenone (CHEM064359)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesTargets (25)XML
Record Information
Version1.0
Creation Date2026-04-03 12:31:57 UTC
Update Date2026-08-18 10:41:49 UTC
Accession NumberCHEM064359
Identification
Common Name3',4',5'-Trimethoxyacetophenone
ClassSmall Molecule
Description3',4',5'-Trimethoxyacetophenone belongs to the carbonyl compounds, a subclass of organooxygen compounds within the organic compounds. It is an organic oxygen compound with the formula C11H14O4 and an average molecular weight of 210.23 g/mol.
Contaminant SourcesNot Available
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3',4',5'-TMAMeSH
Chemical FormulaC11H14O4
Average Molecular Mass210.229 g/mol
Monoisotopic Mass210.089 g/mol
CAS Registry Number1136-86-3
IUPAC Name1-(3,4,5-trimethoxyphenyl)ethanone
Traditional Name1-(3,4,5-trimethoxyphenyl)ethanone
SMILESCOC1=CC(=CC(OC)=C1OC)C(C)=O
InChI IdentifierInChI=1S/C11H14O4/c1-7(12)8-5-9(13-2)11(15-4)10(6-8)14-3/h5-6H,1-4H3
InChI KeyVUGQIIQFXCXZJU-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
  • Acetophenone
  • Phenoxy compound
  • Methoxybenzene
  • Aryl alkyl ketone
  • Phenol ether
  • Benzoyl
  • Anisole
  • Alkyl aryl ether
  • Benzenoid
  • Monocyclic benzene moiety
  • Ether
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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 Solubility0.91 g/LALOGPS
logP1.64ALOGPS
logP1.06ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)16.01ChemAxon
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area44.76 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity55.85 m³·mol⁻¹ChemAxon
Polarizability21.85 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
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 IDNot Available
ChEBI ID86547
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available