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Reference substances

Reference substances

IUPAC name:
tert-butyl 3,5,5-tris(methylperoxy)hexanoate

Inventory

EC number:
236-050-7
EC name:
tert-butyl 3,5,5-trimethylperoxyhexanoate
CAS number:
13122-18-4
CAS number:
13122-18-4
Synonyms
Names:
Hexaneperoxoic acid, 3,5,5-trimethyl-, 1,1-dimethylethyl ester
Peroxyhexanoic acid, 3,5,5-trimethyl-, tert-butyl ester
tert-butyl 3,5,5-trimethylperoxyhexanoate
Identifier:
IUPAC name
tert-butyl 3,5,5-tris(methylperoxy)hexanoate
Identifier:
ChemSpider ID
19978475
Identifier:
other: SMILES notation
CC(C)(C)CC(C)CC(=O)OOC(C)(C)C
Identifier:
other: SMILES notation
COOC(CC(=O)OC(C)(C)C)CC(C)(OOC)OOC
Identifier:
other: InChl
InChI=1/C13H26O8/c1-12(2,3)18-11(14)8-10(19-15-5)9-13(4,20-16-6)21-17-7/h10H,8-9H2,1-7H3
Identifier:
other: InChl
InChI=1S/C13H26O3/c1-10(9-12(2,3)4)8-11(14)15-16-13(5,6)7/h10H,8-9H2,1-7H3
IUPAC name: tert-butyl 3,5,5-tris(methylperoxy)hexanoate Correct EC name: tert-Butylperoxy-3,5,5-trimethylhexanoat (EC name mentioned above is wrong)

Molecular and structural information

Molecular formula:
C13H26O3
Molecular weight:
230.3
SMILES notation:
CC(C)(C)OOC(=O)CC(C)CC(C)(C)C
InChl:
InChI=1/C13H26O3/c1-10(9-12(2,3)4)8-11(14)15-16-13(5,6)7/h10H,8-9H2,1-7H3
Structural formula:
Chemical structure

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