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1,3-Propanediol,2,2-bis(hydroxymethyl)-, 1,3-diacetate 5419-74-9 98%
【Name】
1,3-Propanediol,2,2-bis(hydroxymethyl)-, 1,3-diacetate
【Iupac name】
[2-(acetyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] acetate
【CAS Registry number】
5419-74-9
【Synonyms】
1,3-Propanediol,2,2-bis[(acetyloxy)methyl]- (9CI)
Pentaerythritol, diacetate (7CI,8CI)
NSC9828
【Molecular Formula】
C9H16 O6 (Products with the same molecular formula)
【Molecular Weight】
220.21974
【Inchi】
InChI=1S/C9H16O6/c1-7(12)14-5-9(3-10,4-11)6-15-8(2)13/h10-11H,3-6H2,1-2H3
【Canonical SMILES】
CC(=O)OCC(CO)(CO)COC(=O)C
Chemical and Physical Properties
【Computed Properties】
Molecular Weight:220.21974 [g/mol]
Molecular Formula:C9H16O6
XLogP3-AA:-1.2
H-Bond Donor:2
H-Bond Acceptor:6
Rotatable Bond Count:8
Exact Mass:220.094688
MonoIsotopic Mass:220.094688
Topological Polar Surface Area:93.1
Heavy Atom Count:15
Formal Charge:0
Complexity:201
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:4
Feature 3D Donor Count:2
Effective Rotor Count:8
Conformer Sampling RMSD:0.8
CID Conformer Count:142
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