1-(2,4,6-Trihydroxy-3,5-dimethylphenyl)ethanone
Basic information
- CAS
13383-63-6- Standard SMILES
CC(=O)c1c(O)c(C)c(O)c(C)c1O- InChIKey
GIMGGNBXMNVHHR-UHFFFAOYSA-N- Molecular formula
- C10H12O4
- Average molar mass
- 196.2 g/mol
- Monoisotopic mass
- 196.07355886
Names & identifiers
- Preferred name
- 1-(2,4,6-Trihydroxy-3,5-dimethylphenyl)ethanone
- IUPAC
- 1-(2,4,6-trihydroxy-3,5-dimethylphenyl)ethanone
- English name
- 1-(2,4,6-trihydroxy-3,5-dimethylphenyl)ethan-1-one
- Molecular formula
- C10H12O4
- Molecular weight
- 196.2
Names & synonyms
1-(2,4,6-trihydroxy-3,5-dimethylphenyl)ethanone13383-63-61-(2,4,6-Trihydroxy-3,5-dimethylphenyl)ethan-1-oneEINECS 236-459-0SCHEMBL1772390SCHEMBL10607894DTXSID20158390GIMGGNBXMNVHHR-UHFFFAOYSA-NNS000243122,4,6-Trihydroxy-3,5-dimethylacetophenone2,4,6-Trihydroxy-3,5-DimethylacetiphenoneEthanone, 1-(2,4,6-trihydroxy-3,5-dimethylphenyl)-
Database identifiers
- CAS
13383-63-6- PubChem CID
- 83393
- DTXSID
DTXSID20158390- EC Number
- 236-459-0
- Nikkaji
- J213.889A
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 77.8 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 212
Physicochemical properties
- Melting point
- 220 · 220-222 °C
- Boiling point
- 355.5 · 355.5±37.0 °C(Predicted)
- Density
- 1.318 · 1.318±0.06 g/cm3(Predicted)
- pka
- 8.47 · 8.47±0.33(Predicted)
Chemistry & industry
Preparation methods
PreparationPreparation by reaction of acetonitrile on 1,3-dimethyl-phloroglucinol (Hoesch reaction), (66%).
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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