3-(2-(3,4-Dimethoxybenzoyl)-4,5-dimethoxyphenyl)pentan-2-one
Basic information
- CAS
15462-91-6- Standard SMILES
CCC(C(C)=O)c1cc(OC)c(OC)cc1C(=O)c1ccc(OC)c(OC)c1- InChIKey
ZWUMDFWFKWDFBI-UHFFFAOYSA-N- Molecular formula
- C22H26O6
- Average molar mass
- 386.4 g/mol
- Monoisotopic mass
- 386.17293854
Names & identifiers
- Preferred name
- 3-(2-(3,4-Dimethoxybenzoyl)-4,5-dimethoxyphenyl)pentan-2-one
- IUPAC
- 3-[2-(3,4-dimethoxybenzoyl)-4,5-dimethoxyphenyl]pentan-2-one
- English name
- 3-[2-(3,4-dimethoxybenzoyl)-4,5-dimethoxyphenyl]pentan-2-one
- Molecular formula
- C22H26O6
- Molecular weight
- 386.44
Names & synonyms
3-(2-(3,4-Dimethoxybenzoyl)-4,5-dimethoxyphenyl)pentan-2-one3-[2-(3,4-dimethoxybenzoyl)-4,5-dimethoxyphenyl]pentan-2-oneEINECS 239-479-8Benzophenone, 2-(1-ethylacetonyl)-3',4,4',5-tetramethoxy-DTXSID40935029RefChem:490404DTXCID801363665239-479-815462-91-63-[2-(3,4-dimethoxy-benzoyl)-4,5-dimethoxy-phenyl]-pentan-2-oneZWUMDFWFKWDFBI-UHFFFAOYSA-NTofisopam Impurity 6
Show more names
6-(1-Acetylpropyl)-3,4,3',4'-tetramethoxybenzophenoneTofisopam intermediate3-[2-(3,4-Dimethoxybenzoyl)-4,5-dimethoxyphenyl]-2-pentanone2-Pentanone,3-[2-(3,4-diMethoxybenzoyl)-4,5-diMethoxyphenyl]-Care Fexofenadine Pan interMediates, 3 - (2 - (3,4-DiMethoxybenzoyl)-4,5-diMethoxyphenyl) pentan-2-one3-[2-(3,4-dimethoxybenzoyl)-4,5-dimethoxyphenyl]pentan-2-one 3-[2-(3,4-Dimethoxybenzoyl)-4,5-dimethoxyphenyl]-2-pentanone
SCHEMBL4282581AKOS015998814FD41964NS000525163-[2-(3,4-Dimethoxy-benzoyl)-4,5-dimethoxy-phenyl] -pentan-2-one
Database identifiers
- CAS
15462-91-6- PubChem CID
- 85853
- DTXSID
DTXSID40935029- EC Number
- 239-479-8
- Nikkaji
- J317.925G
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 71.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 9
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 521
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Melting point
- 156 · 156-157 °C
- Boiling point
- 552.7 · 552.7±50.0 °C(Predicted)
- Density
- 1.124 · 1.124±0.06 g/cm3(Predicted)
- form
- solid
- color
- Off-white
- REACH Registrations
- Active
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 100% (4 of 4) of all reports.
Not Classified
Aggregated GHS information provided per 4 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory InformationREACH registered substance: 3-[2-(3,4-dimethoxybenzoyl)-4,5-dimethoxyphenyl]pentan-2-one (EC: 239-479-8)
Hazard Classes and CategoriesNot Classified
Safety data
- REACH Registrations
- Active
Chemistry & industry
Applications
Uses3-[2-(3,4-Dimethoxy-benzoyl)-4,5-dimethoxy-phenyl]-pentan-2-one is a metabolite of tofisopam.
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…