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1635-02-5 | 3-Hexen-2-one, 3,4-dimethyl-
CAS No: 1635-02-5 Catalog No: AG001U62 MDL No:
Product Description
Catalog Number:
AG001U62
Chemical Name:
3-Hexen-2-one, 3,4-dimethyl-
CAS Number:
1635-02-5
Molecular Formula:
C8H14O
Molecular Weight:
126.1962
IUPAC Name:
3,4-dimethylhex-3-en-2-one
InChI:
InChI=1S/C8H14O/c1-5-6(2)7(3)8(4)9/h5H2,1-4H3
InChI Key:
WRHRFVOAEDXVPC-UHFFFAOYSA-N
SMILES:
CCC(=C(C(=O)C)C)C
EC Number:
216-656-8
Properties
Complexity:
143
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
126.104g/mol
Formal Charge:
0
Heavy Atom Count:
9
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
126.199g/mol
Monoisotopic Mass:
126.104g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
17.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
2.2
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