Neoheptaneperoxoic acid, 1-methyl-1-phenylethyl ester
Basic information
- CAS
130097-36-8- Standard SMILES
CC(C)(C)CCC(=O)OOC(C)(C)c1ccccc1- InChIKey
WFAUFYAGXAXBEG-UHFFFAOYSA-N- Molecular formula
- C16H24O3
- Average molar mass
- 264.36 g/mol
- Monoisotopic mass
- 264.17254462
Names & identifiers
- Preferred name
- Neoheptaneperoxoic acid, 1-methyl-1-phenylethyl ester
- IUPAC
- 2-phenylpropan-2-yl 4,4-dimethylpentaneperoxoate
- English name
- Neoheptaneperoxoic acid, 1-methyl-1-phenylethyl ester
- Molecular formula
- C16H24O3
- Molecular weight
- 264.36
Names & synonyms
130097-36-8Neoheptaneperoxoic acid, 1-methyl-1-phenylethyl esterRefChem:165253Neoheptaneperoxoic acid, 1-methyl-1-phenylethylester603-386-42-phenylpropan-2-yl 4,4-dimethylpentaneperoxoatecumyl peroxyneoheptanoateSCHEMBL17239837WFAUFYAGXAXBEG-UHFFFAOYSA-N
Database identifiers
- CAS
130097-36-8- PubChem CID
- 86391
- EC Number
- 603-386-4
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 35.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 7
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 283
Physicochemical properties
- Henry's Law Constant
- 3.8 · 3.8×10-2 mol/(m3Pa) at 25℃, Zhang et al. (2010)
- EPA Substance Registry System
- 1 · Neoheptaneperoxoic acid, 1-methyl-1-phenylethyl ester (130097-36-8)
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory Information
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Neoheptaneperoxoic acid, 1-methyl-1-phenylethyl ester: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationNeoheptaneperoxoic acid, 1-methyl-1-phenylethyl ester: ACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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