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100036-65-5 | 4,6-Heptadien-3-one, 6-methyl-
CAS No: 100036-65-5 Catalog No: AG0000MK MDL No:
Product Description
Catalog Number:
AG0000MK
Chemical Name:
4,6-Heptadien-3-one, 6-methyl-
CAS Number:
100036-65-5
Molecular Formula:
C8H12O
Molecular Weight:
124.1803
IUPAC Name:
6-methylhepta-4,6-dien-3-one
InChI:
InChI=1S/C8H12O/c1-4-8(9)6-5-7(2)3/h5-6H,2,4H2,1,3H3
InChI Key:
KXMUGEJXADNXJP-UHFFFAOYSA-N
SMILES:
CCC(=O)C=CC(=C)C
Properties
Complexity:
143
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
124.089g/mol
Formal Charge:
0
Heavy Atom Count:
9
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
124.183g/mol
Monoisotopic Mass:
124.089g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
17.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
2.3
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