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

• ChemBase ID: 140670
• Molecular Formular: C22H40BaO5
• Molecular Mass: 521.877
• Monoisotopic Mass: 522.19282138
• SMILES: CC(/C(=C\C(=O)C(C)(C)C)/O[Ba]O/C(=C\C(=O)C(C)(C)C)/C(C)(C)C)(C)C.O
• Canonical SMILES: O=C(C(C)(C)C)/C=C(\C(C)(C)C)/O[Ba]O/C(=C\C(=O)C(C)(C)C)/C(C)(C)C.O
• InChI: InChI=1S/2C11H20O2.Ba.H2O/c2*1-10(2,3)8(12)7-9(13)11(4,5)6;;/h2*7,12H,1-6H3;;1H2/q;;+2;/p-2
• InChIKey: VCALGUJWYYNHDY-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]bario}oxy)hept-4-en-3-one hydrate
• IUPAC Traditional name: 2,2,6,6-tetramethyl-5-({[(2,2,6,6-tetramethyl-5-oxohept-3-en-3-yl)oxy]bario}oxy)hept-4-en-3-one hydrate
• Synonyms: Ba(TMHD)2; Barium bis(2,2,6,6-tetramethyl-3,5-heptanedionate) hydrate; 双(2,2,6,6-四甲基-3,5-庚二酮酸)钡 水合物

Database IDs

• CAS Number: 17594-47-7(anhydrous)
• MDL Number: MFCD06200255
• PubChem SID: 24862341; 162234911
• PubChem CID: 71310487

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.9698
• LogD (pH = 7.4): 6.9698
• Log P: 6.9698
• Molar Refractivity: 109.042 cm^3
• Polarizability: 47.39476 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: 175-180 °C(lit.)

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 1564
• German water hazard class: 1
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 23/24/25-36/37/38
• Safety Statements: 26-36/37-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H315-H319-H331-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338-P311
• RID/ADR: UN 1564 6.1/PG 3

Product Information

• Compostion: Degree of hydration, ~1
• Linear Formula: Ba(OCC(CH3)3CHCOC(CH3)3)2 · xH2O

DETAILS

Sigma Aldrich - 362948

Packaging
5 g in glass bottle
Application
Used in the preparation of superconducting thin films.1,2