3,5,5-Trimethylhexanoyl peroxide

C₁₈H₃₄O₄CAS 3851-87-4314.47 g/mol

Open in Covalent MOL file

Peroxide

Properties

Molecular formula: C₁₈H₃₄O₄
Molar mass: 314.47 g/mol
Exact mass: 314.2457 Da
logP: 4.91Crippen estimate
Polar surface area: 52.6 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 6

Hazards

Danger

H242 Heating may cause a fire100% of notifiers
H304 May be fatal if swallowed and enters airways81.8% of notifiers
H315 Causes skin irritation100% of notifiers
H317 May cause an allergic skin reaction100% of notifiers

Aggregated from 11 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P234, P235, P240, P261, P264, P272, P280, P301+P316, P302+P352, P321, P331, P332+P317, P333+P317, P362+P364, P370+P378, P403, P405, P410, P411, P420, P501

Identifiers

CAS number

3851-87-4

SMILES

CC(CC(=O)OOC(=O)CC(C)CC(C)(C)C)CC(C)(C)C

InChIKey

KFGFVPMRLOQXNB-UHFFFAOYSA-N

InChI

InChI=1S/C18H34O4/c1-13(11-17(3,4)5)9-15(19)21-22-16(20)10-14(2)12-18(6,7)8/h13-14H,9-12H2,1-8H3

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Names and synonyms

13 names · show all

Peroxide, bis(3,5,5-trimethyl-1-oxohexyl)
Peroxide, bis(3,5,5-trimethylhexanoyl)
Bis(3,5,5-trimethyl-1-oxohexyl) peroxide
Bis(3,5,5-trimethylhexanoyl) peroxide
USP 355M
Peroyl 355
Trigonox 36
Trigonox 36C75
Lup 219
Luperox 219
Peroyl 355-75 (S)
Peroyl 355S
TX 36

Work with 3,5,5-Trimethylhexanoyl peroxide

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

tert-Butyl peroxy-3,5,5-trimethylhexanoate13122-18-477 % similar 3,5,5-Trimethylhexanoic acid3302-10-161 % similar 3,5,5-Trimethylhexanoyl chloride36727-29-458 % similar 2,2,4,6,6-Pentamethylheptane13475-82-650 % similar Dihydro-4-methyl-2H-pyran-2,6(3H)-dione4166-53-448 % similar Dimethyl 3-methylglutarate19013-37-745 % similar 2,2,4-Trimethylhexane16747-26-545 % similar Ethyl 3-methylpentanoate5870-68-843 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Dibutyl sebacate109-43-3 Octadecanedioic acid871-70-5

Elsewhere

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