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

C₁₃H₂₆O₃CAS 13122-18-4230.35 g/mol

Open in Covalent MOL file

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 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 4

Hazards

Danger

H242 Heating may cause a fire54.4% of notifiers
H315 Causes skin irritation54.4% of notifiers
H317 May cause an allergic skin reaction96% of notifiers
H400 Very toxic to aquatic life81.6% of notifiers
H410 Very toxic to aquatic life with long lasting effects30.4% of notifiers
H411 Toxic to aquatic life with long lasting effects12.8% of notifiers
H412 Harmful to aquatic life with long lasting effects11.2% of notifiers

Aggregated from 125 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P234, P235, P240, P261, P264, P272, P273, P280, P302+P352, P321, P332+P317, P333+P317, P362+P364, P370+P378, P391, P403, P410, P411, P420, P501

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

Weigh it out

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 Dihydro-4-methyl-2H-pyran-2,6(3H)-dione4166-53-441 % similar Dimethyl 3-methylglutarate19013-37-739 % similar 2,2,4-Trimethylhexane16747-26-538 % similar Ethyl 3-methylpentanoate5870-68-838 % 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

PubChem CAS Common Chemistry NIST WebBook