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20359-57-3 | 1-Pentanone, 1-(3-methylphenyl)-
CAS No: 20359-57-3 Catalog No: AG002908 MDL No:
Product Description
Catalog Number:
AG002908
Chemical Name:
1-Pentanone, 1-(3-methylphenyl)-
CAS Number:
20359-57-3
Molecular Formula:
C12H16O
Molecular Weight:
176.2548
IUPAC Name:
1-(3-methylphenyl)pentan-1-one
InChI:
InChI=1S/C12H16O/c1-3-4-8-12(13)11-7-5-6-10(2)9-11/h5-7,9H,3-4,8H2,1-2H3
InChI Key:
IBUFXWULBFRPGY-UHFFFAOYSA-N
SMILES:
CCCCC(=O)c1cccc(c1)C
Properties
Complexity:
163
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
176.12g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
176.259g/mol
Monoisotopic Mass:
176.12g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
17.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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