2,2,6,6-tetramethyl-5-({[(2,2,6,6-tetramethyl-5-oxohept-3-en-3-yl)oxy]strontio}oxy)hept-4-en-3-one dihydrate

• ChemBase ID: 148241
• Molecular Formular: C22H42O6Sr
• Molecular Mass: 490.18528
• Monoisotopic Mass: 490.20375106
• SMILES: CC(/C(=C\C(=O)C(C)(C)C)/O[Sr]O/C(=C\C(=O)C(C)(C)C)/C(C)(C)C)(C)C.O.O
• Canonical SMILES: O=C(C(C)(C)C)/C=C(\C(C)(C)C)/O[Sr]O/C(=C\C(=O)C(C)(C)C)/C(C)(C)C.O.O
• InChI: InChI=1S/2C11H20O2.2H2O.Sr/c2*1-10(2,3)8(12)7-9(13)11(4,5)6;;;/h2*7,12H,1-6H3;2*1H2;/q;;;;+2/p-2
• InChIKey: GXFHBHAXFNPAJH-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,6,6-tetramethyl-5-({[(2,2,6,6-tetramethyl-5-oxohept-3-en-3-yl)oxy]strontio}oxy)hept-4-en-3-one dihydrate
• IUPAC Traditional name: 2,2,6,6-tetramethyl-5-({[(2,2,6,6-tetramethyl-5-oxohept-3-en-3-yl)oxy]strontio}oxy)hept-4-en-3-one dihydrate
• Synonyms: Sr(TMHD)2; Strontium bis(2,2,6,6-tetramethyl-3,5-heptanedionate) dihydrate; 双(2,2,6,6-四甲基-3,5-庚二酮酸)锶 二水合物

Database IDs

• CAS Number: 314075-42-8
• MDL Number: MFCD00151018
• PubChem SID: 24863261; 162242417
• PubChem CID: 71311334

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.8698
• LogD (pH = 7.4): 6.8698
• Log P: 6.8698
• Molar Refractivity: 109.042 cm^3
• Polarizability: 46.116875 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: solid
• Melting Point: 160 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: Sr(OCC(CH3)3CHCOC(CH3)3)2 · 2H2O

DETAILS

Sigma Aldrich - 373818

Packaging
1 g in glass bottle