3-[(2,4-dioxopentan-3-yl)peroxy]pentane-2,4-dione

• ChemBase ID: 147777
• Molecular Formular: C10H14O6
• Molecular Mass: 230.21456
• Monoisotopic Mass: 230.07903817
• SMILES: CC(=O)C(C(=O)C)OOC(C(=O)C)C(=O)C
• Canonical SMILES: CC(=O)C(C(=O)C)OOC(C(=O)C)C(=O)C
• InChI: InChI=1S/C10H14O6/c1-5(11)9(6(2)12)15-16-10(7(3)13)8(4)14/h9-10H,1-4H3
• InChIKey: ILENATNBFPBMHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,4-dioxopentan-3-yl)peroxy]pentane-2,4-dione
• IUPAC Traditional name: 3-[(2,4-dioxopentan-3-yl)peroxy]pentane-2,4-dione
• Synonyms: 2,4-Pentanedione peroxide solution; Luperox® 224, 2,4-Pentanedione peroxide solution; 2,4-戊二酮过氧化物 溶液; Luperox® 224, 2,4-丙酮过氧化物 溶液

Database IDs

• CAS Number: 37187-22-7
• MDL Number: MFCD01742563
• PubChem SID: 24873699; 162241960
• PubChem CID: 16213740

CALCULATED PROPERTIES

• Acid pKa: 13.467307
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.5718238
• LogD (pH = 7.4): 0.5718234
• Log P: 0.5718238
• Molar Refractivity: 52.4276 cm^3
• Polarizability: 21.01311 Å^3
• Polar Surface Area: 86.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 68 °C
• Flash Point: 101 °C; 213.8 °F
• Density: 1.068 g/mL at 25 °C
• Refractive Index: n20/D 1.439

Safety Information

• European Hazard Symbols: Oxidising (O); Toxic (T)
• UN Number: 3105
• German water hazard class: 1
• Hazard Class: 5.2
• Risk Statements: 61-7-34-37
• Safety Statements: 53-3/7-14-26-36/37/39-45
• GHS Pictograms: GHS02; GHS05; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H242-H314-H335-H360D
• GHS Precautionary statements: P201-P220-P261-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3105 5.2
• Storage Temperature: 2-8°C

Product Information

• Concentration: ~34 wt. % in 4-hydroxy-4-methyl-2-pentanone and N-methyl-2-pyrrolidone
• Empirical Formula (Hill Notation): C10H14O6

DETAILS

Sigma Aldrich - 513555

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