Butanedioic acid, 2,3-bis[(4-methylbenzoyl)oxy]-, monohydrate,(2S,3S)-


Chemical Name: Butanedioic acid, 2,3-bis[(4-methylbenzoyl)oxy]-, monohydrate,(2S,3S)-
CAS Number: 71607-31-3
Product Number: AG003PQK(AGN-PC-0TZ0F9)
Synonyms:
MDL No: MFCD00149567
Molecular Formula: C20H20O9
Molecular Weight: 404.3674

Identification/Properties


Properties
MP:
163-165 °C
BP:
686°C at 760 mmHg
Storage:
Keep in dry area;2-8℃;
Form:
Solid
Computed Properties
Molecular Weight:
404.371g/mol
Hydrogen Bond Donor Count:
3
Hydrogen Bond Acceptor Count:
9
Rotatable Bond Count:
9
Exact Mass:
404.111g/mol
Monoisotopic Mass:
404.111g/mol
Topological Polar Surface Area:
128A^2
Heavy Atom Count:
29
Formal Charge:
0
Complexity:
533
Isotope Atom Count:
0
Defined Atom Stereocenter Count:
2
Undefined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
Covalently-Bonded Unit Count:
2
Compound Is Canonicalized:
Yes

Safety Information


GHS Pictogram:
Signal Word:
Warning
UN#:
-
Hazard Statements:
H302-H315-H319-H335
Precautionary Statements:
P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
Class:
-
Packing Group:
-

NMR Spectrum


Other Analytical Data


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