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100612-64-4 | 2-Hexanone, 5-(benzoyloxy)-
CAS No: 100612-64-4 Catalog No: AG0002I6 MDL No:
Product Description
Catalog Number:
AG0002I6
Chemical Name:
2-Hexanone, 5-(benzoyloxy)-
CAS Number:
100612-64-4
Molecular Formula:
C13H16O3
Molecular Weight:
220.2643
IUPAC Name:
5-oxohexan-2-yl benzoate
InChI:
InChI=1S/C13H16O3/c1-10(14)8-9-11(2)16-13(15)12-6-4-3-5-7-12/h3-7,11H,8-9H2,1-2H3
InChI Key:
XEYHBFFMDNLBAU-UHFFFAOYSA-N
SMILES:
CC(OC(=O)c1ccccc1)CCC(=O)C
Properties
Complexity:
242
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
220.11g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
220.268g/mol
Monoisotopic Mass:
220.11g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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