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113618-25-0 | Hexanoic acid, 2-butyl-3,5-dioxo-, methyl ester
CAS No: 113618-25-0 Catalog No: AG00096B MDL No:
Product Description
Catalog Number:
AG00096B
Chemical Name:
Hexanoic acid, 2-butyl-3,5-dioxo-, methyl ester
CAS Number:
113618-25-0
Molecular Formula:
C11H18O4
Molecular Weight:
214.2582
IUPAC Name:
methyl 2-butyl-3,5-dioxohexanoate
InChI:
InChI=1S/C11H18O4/c1-4-5-6-9(11(14)15-3)10(13)7-8(2)12/h9H,4-7H2,1-3H3
InChI Key:
ZFZRSJKXRAUWJA-UHFFFAOYSA-N
SMILES:
CCCCC(C(=O)OC)C(=O)CC(=O)C
Properties
Complexity:
245
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
214.121g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
214.261g/mol
Monoisotopic Mass:
214.121g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
60.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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