1,1,1,2,2,3,3-heptafluoro-6-({[(6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-yl)oxy]calcio}oxy)-7,7-dimethyloct-5-en-4-one

• ChemBase ID: 148546
• Molecular Formular: C20H20CaF14O4
• Molecular Mass: 630.4260448
• Monoisotopic Mass: 630.07639518
• SMILES: CC(/C(=C\C(=O)C(F)(F)C(F)(F)C(F)(F)F)/O[Ca]O/C(=C\C(=O)C(F)(F)C(F)(F)C(F)(F)F)/C(C)(C)C)(C)C
• Canonical SMILES: O=C(C(C(C(F)(F)F)(F)F)(F)F)/C=C(\C(C)(C)C)/O[Ca]O/C(=C\C(=O)C(C(C(F)(F)F)(F)F)(F)F)/C(C)(C)C
• InChI: InChI=1S/2C10H11F7O2.Ca/c2*1-7(2,3)5(18)4-6(19)8(11,12)9(13,14)10(15,16)17;/h2*4,18H,1-3H3;/q;;+2/p-2
• InChIKey: UUXRFZXYYNXEBG-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2,2,3,3-heptafluoro-6-({[(6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-yl)oxy]calcio}oxy)-7,7-dimethyloct-5-en-4-one
• IUPAC Traditional name: 1,1,1,2,2,3,3-heptafluoro-6-({[(6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-yl)oxy]calcio}oxy)-7,7-dimethyloct-5-en-4-one
• Synonyms: Ca(FOD)2; Calcium bis(6,6,7,7,8,8,8,-heptafluoro-2,2-dimethyl-3,5-octanedionate); 二(6,6,7,7,8,8,8,-七氟-2,2-二甲基-3,5-辛二酮)钙

Database IDs

• CAS Number: 124053-49-2
• MDL Number: MFCD00070431
• PubChem SID: 162242721; 24872953
• PubChem CID: 71311347

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 8.519
• LogD (pH = 7.4): 8.519
• Log P: 8.519
• Molar Refractivity: 102.3296 cm^3
• Polarizability: 39.97581 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 189.1-193.5 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.9% trace metals basis
• Linear Formula: Ca(OCC(CH3)3CHCOCF2CF2CF3)2

DETAILS

Sigma Aldrich - 495158

General description
Atomic number of base material: 20 Calcium
Packaging
5 g in glass bottle