4-({oxo[(4-oxopent-2-en-2-yl)oxy]titanio}oxy)pent-3-en-2-one

• ChemBase ID: 146466
• Molecular Formular: C10H14O5Ti
• Molecular Mass: 262.08216
• Monoisotopic Mass: 262.03206985
• SMILES: C/C(=C\C(=O)C)/O[Ti](=O)O/C(=C/C(=O)C)/C
• Canonical SMILES: C/C(=C\C(=O)C)/O[Ti](=O)O/C(=C/C(=O)C)/C
• InChI: InChI=1S/2C5H8O2.O.Ti/c2*1-4(6)3-5(2)7;;/h2*3,6H,1-2H3;;/q;;;+2/p-2
• InChIKey: ZMTWFOKZRDNMEJ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({oxo[(4-oxopent-2-en-2-yl)oxy]titanio}oxy)pent-3-en-2-one
• IUPAC Traditional name: 4-({oxo[(4-oxopent-2-en-2-yl)oxy]titanio}oxy)pent-3-en-2-one
• Synonyms: TiO(acac)2; Titanium(IV) oxideacetylacetonate; Titanium(IV) oxyacetylacetonate; 乙酰丙酮氧化钛(IV); 乙酰丙酮氧钛(IV)

Database IDs

• CAS Number: 14024-64-7
• EC Number: 237-861-9
• MDL Number: MFCD00013505
• PubChem SID: 162240662; 24859919
• PubChem CID: 44630492

CALCULATED PROPERTIES

• Acid pKa: 19.039583
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.3532
• LogD (pH = 7.4): 0.3532
• Log P: 0.3532
• Molar Refractivity: 56.2927 cm^3
• Polarizability: 23.664919 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: powder

Safety Information

• RTECS: XR2330000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38-40
• Safety Statements: 7-22-26-37/39
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335-H351
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 90%
• Linear Formula: TiO[CH3COCH=C(O-)CH3]2

DETAILS

Sigma Aldrich - 330833

Packaging
10, 50 g in poly bottle