chempirical

tert-Butyl peroxy-3,5,5-trimethylhexanoate

C13H26O3CAS 13122-18-4230.35 g/mol

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OOO
Peroxide

Properties

Molecular formula
C13H26O3
Molar mass
230.35 g/mol
Exact mass
230.1882 Da
Melting point
160 °C (decomposes)
logP
3.72Crippen estimate
Polar surface area
35.5 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
4

Identifiers

CAS number
13122-18-4
SMILES
CC(CC(=O)OOC(C)(C)C)CC(C)(C)C
InChIKey
VSJBBIJIXZVVLQ-UHFFFAOYSA-N
InChI
InChI=1S/C13H26O3/c1-10(9-12(2,3)4)8-11(14)15-16-13(5,6)7/h10H,8-9H2,1-7H3

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Type any one amount. The others follow from the molar mass.

Names and synonyms

12 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
  • Trigonox 42
  • Perbutyl 355
  • Trigonox 42S
  • Luperox 270
  • Trigonox 42-50PS
  • tert-Butyl 3,5,5-trimethylhexaneperoxoate
  • Trigonox 42-40B
  • Trigonox 42PR
  • tert-Butyl 3,5,5-trimethylhexanoyl peroxide

Work with tert-Butyl peroxy-3,5,5-trimethylhexanoate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3,5,5-Trimethylhexanoyl peroxide3851-87-477 % similar 3,5,5-Trimethylhexanoic acid3302-10-153 % similar 3,5,5-Trimethylhexanoyl chloride36727-29-450 % similar 2,2,4,6,6-Pentamethylheptane13475-82-642 % similar 2,2,4-Trimethylhexane16747-26-538 % similar Ethyl 3-methylpentanoate5870-68-838 % similar β-Methyl-δ-valerolactone1121-84-237 % similar 3,5,5-Trimethylhexanal5435-64-337 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

3-[[5-Methyl-2-(1-methylethyl)cyclohexyl]oxy]-1,2-propanediol87061-04-9

Elsewhere

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