TRIBENZOATO DE TRIMETILOLPROPANO

1. Nombres y Identificadores

1.2 Sinónimos: 1,3-Propanediol, 2-[(benzoyloxy)methyl]-2-ethyl-, 1,3-dibenzoate; 1,3-Propanediol, 2-[(benzoyloxy)methyl]-2-ethyl-, dibenzoate; 2-((benzoyloxy)methyl)-2-ethylpropane-1,3-diyl dibenzoate; 2-[(Benzoyloxy)methyl]-2-ethyl-1,3-propanediol] dibenzoate; Trimethylolpropane Tribenzoate fandachem;

1.7 Inchi: InChI=1S/C27H26O6/c1-2-27(18-31-24(28)21-12-6-3-7-13-21,19-32-25(29)22-14-8-4-9-15-22)20-33-26(30)23-16-10-5-11-17-23/h3-17H,2,18-20H2,1H3

1.9 Canónico SMILES: CCC(COC(=O)C1=CC=CC=C1)(COC(=O)C2=CC=CC=C2)COC(=O)C3=CC=CC=C3

1.10 Isómero SMILES: CCC(COC(=O)C1=CC=CC=C1)(COC(=O)C2=CC=CC=C2)COC(=O)C3=CC=CC=C3

2. MSDS

no data available

no data available

3. Datos químicos computacionales

Molecular Weight：446.5g/mol
Molecular Formula：C₂₇H₂₆O₆
Compound Is Canonicalized：True
Exact Mass：5.9
XLogP3-AA：446.17293854
Monoisotopic Mass：446.17293854
Complexity：543
Rotatable Bond Count：13
Hydrogen Bond Donor Count：0
Hydrogen Bond Acceptor Count：6
Topological Polar Surface Area：78.9
Heavy Atom Count：：33
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1
CACTVS Substructure Key Fingerprint：AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAGgAAAAAADgCgmAIyCIAABACIAiDSCAACAAAkAAAIiAEACMgIJjKANRiCMQAlwAEIqYeIyCCPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==