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

• ChemBase ID: 137478
• Molecular Formular: C30H30F21HoO6
• Molecular Mass: 1050.4523872
• Monoisotopic Mass: 1050.1010283
• SMILES: CC(C(=O)/C=C(/O[Ho](O/C(=C/C(=O)C(C)(C)C)/C(F)(F)C(F)(F)C(F)(F)F)O/C(=C/C(=O)C(C)(C)C)/C(F)(F)C(F)(F)C(F)(F)F)\C(F)(F)C(F)(F)C(F)(F)F)(C)C
• Canonical SMILES: O=C(C(C)(C)C)/C=C(\C(C(C(F)(F)F)(F)F)(F)F)/O[Ho](O/C(=C/C(=O)C(C)(C)C)/C(C(C(F)(F)F)(F)F)(F)F)O/C(=C/C(=O)C(C)(C)C)/C(C(C(F)(F)F)(F)F)(F)F
• InChI: InChI=1S/3C10H11F7O2.Ho/c3*1-7(2,3)5(18)4-6(19)8(11,12)9(13,14)10(15,16)17;/h3*4,19H,1-3H3;/q;;;+3/p-3
• InChIKey: HCSFMUUIBGUPDJ-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({bis[(1,1,1,2,2,3,3-heptafluoro-7,7-dimethyl-6-oxooct-4-en-4-yl)oxy]holmio}oxy)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloct-4-en-3-one
• IUPAC Traditional name: 5-({bis[(1,1,1,2,2,3,3-heptafluoro-7,7-dimethyl-6-oxooct-4-en-4-yl)oxy]holmio}oxy)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloct-4-en-3-one
• Synonyms: Ho(fod)3; Holmium tris(6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-3,5-octanedionate); Resolve-Al™ HoFOD; 三(6,6,7,7,8,8,8-七氟-2,2-二甲基-3,5-辛二酮酸)钬

Database IDs

• CAS Number: 18323-97-2
• EC Number: 242-212-8
• MDL Number: MFCD00010465
• PubChem SID: 24854231; 162231740
• PubChem CID: 5748592

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 13.5285
• LogD (pH = 7.4): 13.5285
• Log P: 13.5285
• Molar Refractivity: 153.4944 cm^3
• Polarizability: 62.65562 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 138 °C(lit.)

Safety Information

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

Product Information

• Linear Formula: Ho(OCC(CH3)3CHCOCF2CF2CF3)3

DETAILS

Sigma Aldrich - 237272

Legal Information
Resolve-Al is a trademark of Sigma-Aldrich Co. LLC