2,5-bis(tert-butylperoxy)-2,5-dimethylhex-3-yne

• ChemBase ID: 137076
• Molecular Formular: C16H30O4
• Molecular Mass: 286.407
• Monoisotopic Mass: 286.21440944
• SMILES: CC(C)(C)OOC(C)(C)C#CC(C)(C)OOC(C)(C)C
• Canonical SMILES: CC(C#CC(OOC(C)(C)C)(C)C)(OOC(C)(C)C)C
• InChI: InChI=1S/C16H30O4/c1-13(2,3)17-19-15(7,8)11-12-16(9,10)20-18-14(4,5)6/h1-10H3
• InChIKey: ODBCKCWTWALFKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-bis(tert-butylperoxy)-2,5-dimethylhex-3-yne
• IUPAC Traditional name: 2,5-bis(tert-butylperoxy)-2,5-dimethylhex-3-yne
• Synonyms: 2,5-Bis(tert-butylperoxy)-2,5-dimethyl-3-hexyne; 2,5-Dimethyl-2,5-di(tert-butylperoxy)-2-hexyne; 2,5-Di(tert-butylperoxy)-2,5-dimethyl-3-hexyne; 2,5-Dimethyl-2,5-di(tert-butylperoxy)-3-hexyne, blend; 2,5-Di(tert-butylperoxy)-2,5-dimethyl-3-hexyne, blend; 2,5-二甲基-2,5-二（叔丁基过氧）-2-己炔; 2,5-双(叔丁基过氧)-2,5-二甲基-3-己炔; 2,5-二(叔丁基过氧)-2,5-二甲基-3-己炔; 2,5-二甲基-2,5-二（叔丁基过氧）-3-己炔，混合物; 2,5-二(叔丁基过氧)-2,5-二甲基-3-己炔，混合物

Database IDs

• CAS Number: 1068-27-5
• MDL Number: MFCD00048242
• PubChem SID: 162231341; 24878776; 24879069
• PubChem CID: 14037

CALCULATED PROPERTIES

• LogD (pH = 7.4): 4.42198
• Log P: 4.42198
• Molar Refractivity: 80.5072 cm^3
• Polarizability: 31.872717 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.42198

PROPERTIES

Physical Property

• Melting Point: 88 °C (SADT)(lit.)
• Flash Point: 188.6 °F; 87 °C
• Density: 0.883 g/mL at 25 °C(lit.); 1.26 g/mL at 25 °C(lit.)

Safety Information

• European Hazard Symbols: Explosive (E); Flammable (F); Oxidising (O); Irritant (Xi); Harmful (Xn)
• UN Number: 3101; 3106
• German water hazard class: 3
• Hazard Class: 5.2
• Risk Statements: 2-7-36/38; 7-11-20-37/38-41
• Safety Statements: 3/7-14-26-36/37/39; 7-14-26-35-36/37/39-47
• GHS Pictograms: GHS01; GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H241-H315-H319; H242-H315-H319-H332-H335
• GHS Precautionary statements: P220-P261-P280-P305 + P351 + P338-P410-P411 + P235-P412; P220-P280-P305 + P351 + P338-P411 + P235
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3101 5.2; UN 3106 5.2
• Storage Temperature: 2-8°C

Product Information

• Purity: 90%
• Grade: technical grade
• Compostion: active oxygen content, ~5.2 wt. %; active oxygen content, 10 wt. %; calcium carbonate and silica, ~45 wt. %
• t1/2: 10 hr(125 °C)
• Linear Formula: (CH3)3COOC(CH3)2CC(CH3)2OOC(CH3)3

DETAILS

Sigma Aldrich - 549215

Application
Free radical polymerization initiator.
Packaging
500 g in poly bottle

Sigma Aldrich - 544604

Application
Free radical polymerization initiator.
Packaging
100, 500 mL in poly bottle