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87397-36-2 | adipic acid; furan-2,5-dione; isobenzofuran-1,3-dione; propane-1,2-diol
CAS No: 87397-36-2 Catalog No: AG004NPD MDL No:
Product Description
Catalog Number:
AG004NPD
Chemical Name:
adipic acid; furan-2,5-dione; isobenzofuran-1,3-dione; propane-1,2-diol
CAS Number:
87397-36-2
Molecular Formula:
C21H24O12
Molecular Weight:
468.4081
IUPAC Name:
2-benzofuran-1,3-dione;furan-2,5-dione;hexanedioic acid;propane-1,2-diol
InChI:
InChI=1S/C8H4O3.C6H10O4.C4H2O3.C3H8O2/c9-7-5-3-1-2-4-6(5)8(10)11-7;7-5(8)3-1-2-4-6(9)10;5-3-1-2-4(6)7-3;1-3(5)2-4/h1-4H;1-4H2,(H,7,8)(H,9,10);1-2H;3-5H,2H2,1H3
InChI Key:
RXZMANCNNCVYDY-UHFFFAOYSA-N
SMILES:
O=C1OC(=O)c2c1cccc2.O=C1C=CC(=O)O1.OC(=O)CCCCC(=O)O.OCC(O)C
Properties
Complexity:
451
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
4
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
468.127g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
468.411g/mol
Monoisotopic Mass:
468.127g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
202A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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