AK-087/42718393
Basic information
- CAS
51379-76-1- Standard SMILES
CCC(=O)c1c(OC)cc(OC)c(OC)c1O- InChIKey
WEGIFAYABXLPGL-UHFFFAOYSA-N- Molecular formula
- C12H16O5
- Average molar mass
- 240.25 g/mol
- Monoisotopic mass
- 240.09977361
Names & identifiers
- Preferred name
- AK-087/42718393
- IUPAC
- 1-(2-hydroxy-3,4,6-trimethoxyphenyl)propan-1-one
- English name
- 1-(2-hydroxy-3,4,6-trimethoxyphenyl)-1-propanone
- Molecular formula
- C12H16O5
- Molecular weight
- 240.25244
Names & synonyms
51379-76-1DTXSID10358564AK-087/42718393RefChem:317885DTXCID303096191-(2-hydroxy-3,4,6-trimethoxyphenyl)propan-1-one1-Propanone, 1-(2-hydroxy-3,4,6-trimethoxyphenyl)-1-(2-hydroxy-3,4,6-trimethoxyphenyl)-1-propanone
Database identifiers
- CAS
51379-76-1- PubChem CID
- 902170
- DTXSID
DTXSID10358564
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 65 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 255
Physicochemical properties
- Melting point
- 129 · 129–130°C
Chemistry & industry
Preparation methods
PreparationPreparation by reaction of propionyl chloride with 1,2,3,5-tetramethoxybenzene (m.p. 47°) in the presence of aluminum chloride in ethyl ether first at 0°, then at r.t., (56%) or in carbon disulfide at r.t. for 3-4h (33%).
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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