tert-Pentyl perbenzoate
Basic information
- CAS
4511-39-1- Standard SMILES
CCC(C)(C)OOC(=O)c1ccccc1- InChIKey
RFSCGDQQLKVJEJ-UHFFFAOYSA-N- Molecular formula
- C12H16O3
- Average molar mass
- 208.25 g/mol
- Monoisotopic mass
- 208.10994437
Names & identifiers
- Preferred name
- tert-Pentyl perbenzoate
- IUPAC
- 2-methylbutan-2-yl benzenecarboperoxoate
- English name
- Tert-Amyl peroxybenzoate
- Molecular formula
- C12H16O3
- Molecular weight
- 208.25
Names & synonyms
4511-39-1Benzenecarboperoxoic acid, 1,1-dimethylpropyl estertert-Amyl peroxybenzoateKD 1 (peroxide)Experox 5100tert-Pentyl perbenzoateESP 5100EINECS 224-831-5DTXSID2063503RefChem:896610DTXCID5040382224-831-5
Show more names
Luperox? TAPLuperox(R) TAPamylperbenzoatetert.-Amylperbenzoattert-AmylperoxybenzoateTert-amyl peroxy benzonateTERT-AMYL PEROXYBENZOATE 90TERT-AMYL PEROXYBENZOATE 90%Perbenzoic acid tert-amyl ester
2-methylbutan-2-yl benzenecarboperoxoatet-amylperoxybenzoateSCHEMBL2526478VCF48V7FDB-221890NS00031484
Database identifiers
- CAS
4511-39-1- PubChem CID
- 78267
- DTXSID
DTXSID2063503- UNII
- 78VCF48V7F
- EC Number
- 224-831-5
- Nikkaji
- J167.489G
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 35.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 205
Experimental & physicochemical properties
Physical DescriptionCBI
Physicochemical properties
- Boiling point
- 298.9 · 298.9±9.0 °C(Predicted)
- Density
- 1.01 g/mL · 1.01 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.501(lit.)
- Flash point
- 43 °C · 43 °C
- InChI
- InChI=1S/C12H16O3/c1-4-12(2,3)15-14-11(13)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3
- InChIKey
- RFSCGDQQLKVJEJ-UHFFFAOYSA-N
- SMILES
- C1(C(OOC(C)(C)CC)=O)=CC=CC=C1
- EPA Substance Registry System
- 1 · Benzenecarboperoxoic acid, 1,1-dimethylpropyl ester (4511-39-1)
- Symbol(GHS)
- 2 · GHS02
- Signal word
- Danger
- Hazard statements
- 242 · H242-H226
- Precautionary statements
- 210 · P210-P220-P234-P280-P370+P378-P403+P235-P411-P420-P501
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 83.3% (5 of 6) of all reports.
Danger
H226 (16.7%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P234, P235, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403, P403+P235, P410, P411, P420, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 6 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Benzenecarboperoxoic acid, 1,1-dimethylpropyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzenecarboperoxoic acid, 1,1-dimethylpropyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Benzenecarboperoxoic acid, 1,1-dimethylpropyl 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.
Hazard Classes and CategoriesFlam. Liq. 3 (16.7%)
Safety data
- tsca
- TSCA listed
- ridadr
- 3105
- risk_code
- 7-10-36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS02
- hazard_code
- O,Xi
- safety_code
- 14-26-3/7-36/37/39
Chemistry & industry
Uses & manufacturing
U.S. Production2023: <50,000 lb
Industry UsesCBI
General Manufacturing Information
CBI
Benzenecarboperoxoic acid, 1,1-dimethylpropyl ester: ACTIVE
Additional notes
DefinitionTert-Amyl peroxybenzoate may be used for the (co)polymerization of styrene in the temperature range of 100-135°C. In practice, combinations of two or more peroxides with diverging activities reduce the residual monomer content in the final polymer and increase reactor efficiency. During polymerization, the temperature is increased incrementally to ensure that the temperature necessary to attain the optimum properties for each peroxide is reached. In this respect, Tert-Amyl peroxybenzoate is often used with more active initiators, such as dibenzoyl peroxide or tert-butyl peroxy-2-ethylhexanoate. In a mass process, Tert-Amyl peroxybenzoate may be used to increase the rate of polymerization.
Related reactions
2 records
Compound notes
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