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13984-53-7 | Hexanoic acid, 4-acetyl-5-oxo-, methyl ester
CAS No: 13984-53-7 Catalog No: AG001BQY MDL No:MFCD00008760
Product Description
Catalog Number:
AG001BQY
Chemical Name:
Hexanoic acid, 4-acetyl-5-oxo-, methyl ester
CAS Number:
13984-53-7
Molecular Formula:
C9H14O4
Molecular Weight:
186.2051
MDL Number:
MFCD00008760
IUPAC Name:
methyl 4-acetyl-5-oxohexanoate
InChI:
InChI=1S/C9H14O4/c1-6(10)8(7(2)11)4-5-9(12)13-3/h8H,4-5H2,1-3H3
InChI Key:
XFUDNZLAPUHONL-UHFFFAOYSA-N
SMILES:
COC(=O)CCC(C(=O)C)C(=O)C
NSC Number:
134532
Properties
Complexity:
206
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
186.089g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
186.207g/mol
Monoisotopic Mass:
186.089g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
60.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0
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