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13058-38-3 | 1,4-Hexadien-3-one, 5-methyl-
CAS No: 13058-38-3 Catalog No: AG000UO1 MDL No:MFCD17015392
Product Description
Catalog Number:
AG000UO1
Chemical Name:
1,4-Hexadien-3-one, 5-methyl-
CAS Number:
13058-38-3
Molecular Formula:
C7H10O
Molecular Weight:
110.1537
MDL Number:
MFCD17015392
IUPAC Name:
5-methylhexa-1,4-dien-3-one
InChI:
InChI=1S/C7H10O/c1-4-7(8)5-6(2)3/h4-5H,1H2,2-3H3
InChI Key:
DNSNCSDSZVRBSO-UHFFFAOYSA-N
SMILES:
C=CC(=O)C=C(C)C
Properties
Complexity:
127
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
110.073g/mol
Formal Charge:
0
Heavy Atom Count:
8
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
110.156g/mol
Monoisotopic Mass:
110.073g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
17.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2
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