2,5-Cyclohexadiene-1,4-dione, 5-((acetyloxy)methyl)-2,3-dimethyl-
Basic information
- CAS
40870-69-7- Standard SMILES
CC(=O)OCC1=CC(=O)C(C)=C(C)C1=O- InChIKey
ZIJFBURUJALJSL-UHFFFAOYSA-N- Molecular formula
- C11H12O4
- Average molar mass
- 208.21 g/mol
- Monoisotopic mass
- 208.07355886
Names & identifiers
- Preferred name
- 2,5-Cyclohexadiene-1,4-dione, 5-((acetyloxy)methyl)-2,3-dimethyl-
- IUPAC
- (4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl acetate
- English name
- 2,3-Dimethyl-5-acetoxymethyl-p-benzoquinone
- Molecular formula
- C11H12O4
- Molecular weight
- 208.21
Names & synonyms
40870-69-7p-Benzoquinone, 2,3-dimethyl-5-(hydroxymethyl)-, acetate (ester)BRN 2274543(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl acetate2,3-Dimethyl-5-(hydroxymethyl)-p-benzoquinone acetate (ester)2,5-Cyclohexadiene-1,4-dione, 5-((acetyloxy)methyl)-2,3-dimethyl-2,3-Dimethyl-5-acetoxymethyl-1,4-benzoquinoneDTXSID10193851Acetic acid 4,5-dimethyl-3,6-dioxo-cyclohexa-1,4-dienylmethyl ester2,3-Dimethyl-5-acetoxymethyl-p-benzoquinone2,5-Cyclohexadiene-1,4-dione, 5-[(acetyloxy)methyl]-2,3-dimethyl-
Database identifiers
- CAS
40870-69-7- PubChem CID
- 148398
- DTXSID
DTXSID10193851- Nikkaji
- J65.913D
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 60.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 399
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Physicochemical properties
- Boiling point
- 297.2 · 297.2±19.0 °C(Predicted)
- Density
- 1.172 · 1.172±0.06 g/cm3(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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