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

• ChemBase ID: 145418
• Molecular Formular: C33H57CrO6
• Molecular Mass: 601.79818
• Monoisotopic Mass: 601.35602204
• SMILES: CC(/C(=C\C(=O)C(C)(C)C)/O[Cr](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[Cr](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.Cr/c3*1-10(2,3)8(12)7-9(13)11(4,5)6;/h3*7,12H,1-6H3;/q;;;+3/p-3
• InChIKey: RFPUUUFELQVSDA-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({bis[(2,2,6,6-tetramethyl-5-oxohept-3-en-3-yl)oxy]chromio}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]chromio}oxy)-2,2,6,6-tetramethylhept-4-en-3-one
• Synonyms: Cr(TMHD)3; Chromium(III) tris(2,2,6,6-tetramethyl-3,5-heptanedionate); 三(2,2,6,6-四甲基-3,5-庚二酮)铬(III)

Database IDs

• CAS Number: 14434-47-0
• MDL Number: MFCD00058919
• PubChem SID: 24870497; 162239624
• PubChem CID: 71311158

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 10.0047
• LogD (pH = 7.4): 10.0047
• Log P: 10.0047
• Molar Refractivity: 163.563 cm^3
• Polarizability: 66.29888 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: solid
• Melting Point: 228-233 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Linear Formula: Cr(OCC(CH3)3CHCOC(CH3)3)3

DETAILS

Sigma Aldrich - 468223

Packaging
1 g in glass bottle