1-Hydroperoxy-4-methylpentan-2-one
Basic information
- CAS
59472-06-9- Standard SMILES
CC(C)CC(=O)COO- InChIKey
WIJQJQZZCNTOCF-UHFFFAOYSA-N- Molecular formula
- C6H12O3
- Average molar mass
- 132.16 g/mol
- Monoisotopic mass
- 132.07864424
Names & identifiers
- Preferred name
- 1-Hydroperoxy-4-methylpentan-2-one
- IUPAC
- 1-hydroperoxy-4-methylpentan-2-one
- English name
- 1-hydroperoxy-4-methylpentan-2-one
- Molecular formula
- C6H12O3
- Molecular weight
- 132.16
Names & synonyms
1-Hydroperoxy-4-methylpentan-2-one59472-06-9X8TP9CN0XSEINECS 261-778-7UNII-X8TP9CN0XSDTXSID10208176WIJQJQZZCNTOCF-UHFFFAOYSA-N4-METHYL-2-PENTANONE PEROXIDE2-Pentanone, 1-hydroperoxy-4-methyl-DB-226257NS00034176Isopropylacetone peroxide
Show more names
1-Hydroperoxy-4-methyl-2-pentanone
Database identifiers
- CAS
59472-06-9- PubChem CID
- 101063
- DTXSID
DTXSID10208176- UNII
- X8TP9CN0XS
- EC Number
- 261-778-7
- Nikkaji
- J298.168H
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 88.3
Physicochemical properties
- Boiling point
- 221.1 · 221.1±23.0 °C(Predicted)
- Density
- 1.024 · 1.024±0.06 g/cm3(Predicted)
- pka
- 9.16 · 9.16±0.10(Predicted)
- FDA UNII
- 8 TP9CN0XS · X8TP9CN0XS
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Compound notes
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