5-({bis[(2,2,6,6-tetramethyl-5-oxohept-3-en-3-yl)oxy]praseodymio}oxy)-2,2,6,6-tetramethylhept-4-en-3-one

• ChemBase ID: 139151
• Molecular Formular: C33H57O6Pr
• Molecular Mass: 690.70973
• Monoisotopic Mass: 690.32316654
• SMILES: CC(/C(=C\C(=O)C(C)(C)C)/O[Pr](O/C(=C/C(=O)C(C)(C)C)/C(C)(C)C)O/C(=C/C(=O)C(C)(C)C)/C(C)(C)C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)/C=C(\C(C)(C)C)/O[Pr](O/C(=C/C(=O)C(C)(C)C)/C(C)(C)C)O/C(=C/C(=O)C(C)(C)C)/C(C)(C)C
• InChI: InChI=1S/3C11H20O2.Pr/c3*1-10(2,3)8(12)7-9(13)11(4,5)6;/h3*7,12H,1-6H3;/q;;;+3/p-3
• InChIKey: HDONDLBRVFKILD-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({bis[(2,2,6,6-tetramethyl-5-oxohept-3-en-3-yl)oxy]praseodymio}oxy)-2,2,6,6-tetramethylhept-4-en-3-one
• IUPAC Traditional name: 5-({bis[(2,2,6,6-tetramethyl-5-oxohept-3-en-3-yl)oxy]praseodymio}oxy)-2,2,6,6-tetramethylhept-4-en-3-one
• Synonyms: Pr(dpm)3; Pr(thd)3; Pr(tmhd)3; Praseodymium-shift; Praseodymium tris(dipivaloylmethane); Praseodymium(III) tris(2,2,6,6-tetramethyl-3,5-heptanedionate); Tris(2,2,6,6-tetramethyl-3,5-heptanedionato)praseodymium; Resolve-Al™ Pr; 三(2,2,6,6-四甲基-3,5-庚二酮酸)镨(III); 三(2,2,6,6-四甲基-3,5-庚二酮酸)镨; 三(二特戊酰甲烷)镨

Database IDs

• CAS Number: 15492-48-5
• EC Number: 239-522-0
• MDL Number: MFCD00000027
• PubChem SID: 24849894; 162233399
• PubChem CID: 44630511

CALCULATED PROPERTIES

• Log P: 10.7547
• Molar Refractivity: 163.563 cm^3
• Polarizability: 68.6922 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 10.7547
• LogD (pH = 7.4): 10.7547

PROPERTIES

Physical Property

• Melting Point: 219-221 °C(lit.)

Safety Information

• German water hazard class: 3
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 99%
• Linear Formula: Pr(OCC(CH3)3CHCOC(CH3)3)3

DETAILS

Sigma Aldrich - 160881

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