8-ethoxy-4-(2-oxopropylidene)-6,6-bis(propan-2-yloxy)-3,5,7-trioxa-6-titanaundec-8-en-10-one

• ChemBase ID: 137119
• Molecular Formular: C18H32O8Ti
• Molecular Mass: 424.30888
• Monoisotopic Mass: 424.15766428
• SMILES: CCO/C(=C\C(=O)C)/O[Ti](O/C(=C/C(=O)C)/OCC)(OC(C)C)OC(C)C
• Canonical SMILES: CCO/C(=C\C(=O)C)/O[Ti](O/C(=C/C(=O)C)/OCC)(OC(C)C)OC(C)C
• InChI: InChI=1S/2C6H10O3.2C3H7O.Ti/c2*1-3-9-6(8)4-5(2)7;2*1-3(2)4;/h2*4,8H,3H2,1-2H3;2*3H,1-2H3;/q;;2*-1;+4/p-2
• InChIKey: XEMMRWPCJFCMMM-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-ethoxy-4-(2-oxopropylidene)-6,6-bis(propan-2-yloxy)-3,5,7-trioxa-6-titanaundec-8-en-10-one
• IUPAC Traditional name: 8-ethoxy-6,6-diisopropoxy-4-(2-oxopropylidene)-3,5,7-trioxa-6-titanaundec-8-en-10-one
• Synonyms: Titanium(IV) bis(ethyl acetoacetato)diisopropoxide; 二异丙氧二(乙氧乙酰乙酰)合酞

Database IDs

• CAS Number: 27858-32-8
• EC Number: 248-697-2
• MDL Number: MFCD00078038
• PubChem SID: 162231384
• PubChem CID: 71310023

CALCULATED PROPERTIES

• Acid pKa: 18.631618
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 4.4276
• LogD (pH = 7.4): 4.4276
• Log P: 4.4276
• Molar Refractivity: 117.1968 cm^3
• Polarizability: 41.313343 Å^3
• Polar Surface Area: 89.52 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 31 °C; 87 °F
• Density: 1.109 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.518(lit.)
• Vapor Pressure: 0.33 psi ( 20 °C)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993
• German water hazard class: -
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-36
• RID/ADR: UN 1993 3/PG 3

Product Information

• Grade: technical grade
• Linear Formula: [CH3CH2OCOCH=C(O-)CH3]2Ti(OCH(CH3)2)2