tert-butoxy 2-ethylhexyl carbonate

• ChemBase ID: 147208
• Molecular Formular: C13H26O4
• Molecular Mass: 246.34314
• Monoisotopic Mass: 246.18310931
• SMILES: CCCCC(CC)COC(=O)OOC(C)(C)C
• Canonical SMILES: CCCCC(COC(=O)OOC(C)(C)C)CC
• InChI: InChI=1S/C13H26O4/c1-6-8-9-11(7-2)10-15-12(14)16-17-13(3,4)5/h11H,6-10H2,1-5H3
• InChIKey: BRQMAAFGEXNUOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butoxy 2-ethylhexyl carbonate
• IUPAC Traditional name: tert-butoxy 2-ethylhexyl carbonate
• Synonyms: tert-Butylperoxy 2-ethylhexyl carbonate; Luperox® TBEC, tert-Butylperoxy 2-ethylhexyl carbonate; 叔丁基过氧化碳酸-2-乙基己酯; Luperox® TBEC, 叔丁基过氧化碳酸-2-乙基己酯

Database IDs

• CAS Number: 34443-12-4
• EC Number: 252-029-5
• MDL Number: MFCD01863715
• PubChem SID: 24873703; 162241399
• PubChem CID: 61931

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.7694798
• LogD (pH = 7.4): 4.7694798
• Log P: 4.7694798
• Molar Refractivity: 66.3404 cm^3
• Polarizability: 26.835365 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 101 °C; 213.8 °F
• Density: 0.927 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.428(lit.)

Safety Information

• European Hazard Symbols: Oxidising (O); Harmful (Xn)
• UN Number: 3105
• German water hazard class: 3
• Hazard Class: 5.2
• Risk Statements: 7-21-38
• Safety Statements: 7-17-36/37/39-47
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H242-H312-H315
• GHS Precautionary statements: P220-P280-P410-P412
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3105 5.2
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%
• Linear Formula: CH3(CH2)3CH(C2H5)CH2OCO3C(CH3)3

DETAILS

Sigma Aldrich - 513660

Application
Polymerization initiator
Packaging
100, 500 mL in poly bottle
Legal Information
Product of Arkema Inc.
Luperox is a registered trademark of Arkema Inc.