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145494-21-9 | 1,3-Butanedione, 2-hexyl-1-phenyl-
CAS No: 145494-21-9 Catalog No: AG001D42 MDL No:
Product Description
Catalog Number:
AG001D42
Chemical Name:
1,3-Butanedione, 2-hexyl-1-phenyl-
CAS Number:
145494-21-9
Molecular Formula:
C16H22O2
Molecular Weight:
246.3447
IUPAC Name:
2-hexyl-1-phenylbutane-1,3-dione
InChI:
InChI=1S/C16H22O2/c1-3-4-5-9-12-15(13(2)17)16(18)14-10-7-6-8-11-14/h6-8,10-11,15H,3-5,9,12H2,1-2H3
InChI Key:
KJZUBONLZFWEQQ-UHFFFAOYSA-N
SMILES:
CCCCCCC(C(=O)c1ccccc1)C(=O)C
Properties
Complexity:
264
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
246.162g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
246.35g/mol
Monoisotopic Mass:
246.162g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
34.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.6
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