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13018-41-2 | Butanoic acid, 3-oxo-, 1,4-butanediyl ester
CAS No: 13018-41-2 Catalog No: AG000U3G MDL No:
Product Description
Catalog Number:
AG000U3G
Chemical Name:
Butanoic acid, 3-oxo-, 1,4-butanediyl ester
CAS Number:
13018-41-2
Molecular Formula:
C24H36O12
Molecular Weight:
516.5354
IUPAC Name:
4-(3-oxobutanoyloxy)butyl 3-oxobutanoate
InChI:
InChI=1S/C12H18O6/c1-9(13)7-11(15)17-5-3-4-6-18-12(16)8-10(2)14/h3-8H2,1-2H3
InChI Key:
IHSFHIUGYHMYNR-UHFFFAOYSA-N
SMILES:
O=C(CC(=O)C)OCCCCOC(=O)CC(=O)C.O=C(CC(=O)C)OCCCCOC(=O)CC(=O)C
EC Number:
235-873-9
Properties
Complexity:
289
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
258.11g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
258.27g/mol
Monoisotopic Mass:
258.11g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
86.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.4
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