Basic information
- CAS
23710-76-1- Standard SMILES
CC(C)CC(=O)C1=C([O-])c2ccccc2C1=O.CC(C)CC(=O)C1=C([O-])c2ccccc2C1=O.[Ca+2]- InChIKey
QPYPHJWZWLGYRR-UHFFFAOYSA-L- Molecular formula
- C28H26CaO6
- Average molar mass
- 498.6 g/mol
- Monoisotopic mass
- 498.1355294
Names & identifiers
- Preferred name
- Isotrac
- IUPAC
- calcium bis(2-(3-methylbutanoyl)-3-oxoinden-1-olate)
Names & synonyms
IsotracValone, calcium saltvalone calcium23710-76-12-Isovaleryl-1,3-indandione calcium saltCalcium 2-isovaleryl-1,3-indandioneIsovalelyl2Q3705641ICaswell No. 515AEPA Pesticide Chemical Code 067706UNII-2Q3705641I1,3-Indandione, 2-isovaleryl-, ion(1-), calcium
Show more names
SCHEMBL5933814CALCIUM2-ISOVALERYL-1,3-INDANDIONEQ27255456
Database identifiers
- CAS
23710-76-1- PubChem CID
- 62776
- UNII
- 2Q3705641I
Properties
Computed structural properties
- Topological polar surface area
- 114 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 354
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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