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97621-66-4 | adipic acid; butane-1,4-diol; ethylene glycol
CAS No: 97621-66-4 Catalog No: AG005YUQ MDL No:
Product Description
Catalog Number:
AG005YUQ
Chemical Name:
adipic acid; butane-1,4-diol; ethylene glycol
CAS Number:
97621-66-4
Molecular Formula:
C12H26O8
Molecular Weight:
298.3300
IUPAC Name:
butane-1,4-diol;ethane-1,2-diol;hexanedioic acid
InChI:
InChI=1S/C6H10O4.C4H10O2.C2H6O2/c7-5(8)3-1-2-4-6(9)10;5-3-1-2-4-6;3-1-2-4/h1-4H2,(H,7,8)(H,9,10);5-6H,1-4H2;3-4H,1-2H2
InChI Key:
LBXDJRWWKSGUOY-UHFFFAOYSA-N
SMILES:
OC(=O)CCCCC(=O)O.OCCCCO.OCCO
EC Number:
607-961-0
Properties
Complexity:
137
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
298.163g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
6
Isotope Atom Count:
0
Molecular Weight:
298.332g/mol
Monoisotopic Mass:
298.163g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
156A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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