3-({tris[(4-hydroxyoctan-3-yl)oxy]titanio}oxy)octan-4-ol

• ChemBase ID: 136875
• Molecular Formular: C32H68O8Ti
• Molecular Mass: 628.74452
• Monoisotopic Mass: 628.43936544
• SMILES: CCCCC(C(CC)O[Ti](OC(CC)C(CCCC)O)(OC(CC)C(CCCC)O)OC(CC)C(CCCC)O)O
• Canonical SMILES: CCC(C(CCCC)O)O[Ti](OC(C(CCCC)O)CC)(OC(C(CCCC)O)CC)OC(C(CCCC)O)CC
• InChI: InChI=1S/4C8H17O2.Ti/c4*1-3-5-6-8(10)7(9)4-2;/h4*7-8,10H,3-6H2,1-2H3;/q4*-1;+4
• InChIKey: REZLAOHSCWAFHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({tris[(4-hydroxyoctan-3-yl)oxy]titanio}oxy)octan-4-ol
• IUPAC Traditional name: 3-({tris[(4-hydroxyoctan-3-yl)oxy]titanio}oxy)octan-4-ol
• Synonyms: Titanium(IV) 2-ethyl-1,3-hexanediolate; 四(2-乙基-1,3-己二醇)合钛

Database IDs

• CAS Number: 5575-43-9
• EC Number: 226-949-2
• MDL Number: MFCD01319156
• PubChem SID: 24873420; 162231142
• PubChem CID: 71310001

CALCULATED PROPERTIES

• Acid pKa: 13.656847
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): 8.0184
• LogD (pH = 7.4): 8.0184
• Log P: 8.0184
• Molar Refractivity: 161.7072 cm^3
• Polarizability: 68.39673 Å^3
• Polar Surface Area: 117.84 Å^2
• Rotatable Bonds: 28
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 110 °C; 230 °F
• Density: 1.03 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.496(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-36

Product Information

• Purity: 95%
• Linear Formula: Ti[RCH2CH(C2H5)CH(R')CH2CH2CH3]4, R = OH or O-, R' = O- orOH