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113967-50-3 | 1,3-Propanediol, 2-[(benzoyloxy)methyl]-, 1,3-dibenzoate
CAS No: 113967-50-3 Catalog No: AG000A7H MDL No:
Product Description
Catalog Number:
AG000A7H
Chemical Name:
1,3-Propanediol, 2-[(benzoyloxy)methyl]-, 1,3-dibenzoate
CAS Number:
113967-50-3
Molecular Formula:
C25H22O6
Molecular Weight:
418.4386
IUPAC Name:
benzoic acid;[3-hydroxy-2-(hydroxymethyl)propyl] benzoate
InChI:
InChI=1S/C11H14O4.2C7H6O2/c12-6-9(7-13)8-15-11(14)10-4-2-1-3-5-10;2*8-7(9)6-4-2-1-3-5-6/h1-5,9,12-13H,6-8H2;2*1-5H,(H,8,9)
InChI Key:
GGRFQCDVHQRCKZ-UHFFFAOYSA-N
SMILES:
O=C(c1ccccc1)OCC(COC(=O)c1ccccc1)COC(=O)c1ccccc1
Properties
Complexity:
287
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
454.163g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
454.475g/mol
Monoisotopic Mass:
454.163g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
141A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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