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13905-10-7 | 4-Hexen-3-one, 5-methyl-
CAS No: 13905-10-7 Catalog No: AG001A36 MDL No:
Product Description
Catalog Number:
AG001A36
Chemical Name:
4-Hexen-3-one, 5-methyl-
CAS Number:
13905-10-7
Molecular Formula:
C7H12O
Molecular Weight:
112.1696
IUPAC Name:
5-methylhex-4-en-3-one
InChI:
InChI=1S/C7H12O/c1-4-7(8)5-6(2)3/h5H,4H2,1-3H3
InChI Key:
WNZISGSGRPIJFX-UHFFFAOYSA-N
SMILES:
CCC(=O)C=C(C)C
NSC Number:
82355
Properties
Complexity:
108
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
112.089g/mol
Formal Charge:
0
Heavy Atom Count:
8
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
112.172g/mol
Monoisotopic Mass:
112.089g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
17.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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