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101055-58-7 | 1,3,5-Hexatrien-1-one, (3Z)-
CAS No: 101055-58-7 Catalog No: AG0003MJ MDL No:
Product Description
Catalog Number:
AG0003MJ
Chemical Name:
1,3,5-Hexatrien-1-one, (3Z)-
CAS Number:
101055-58-7
Molecular Formula:
C6H6O
Molecular Weight:
94.1112
IUPAC Name:
hexa-1,3,5-trien-1-one
InChI:
InChI=1S/C6H6O/c1-2-3-4-5-6-7/h2-5H,1H2
InChI Key:
YHKOECJATAARGX-UHFFFAOYSA-N
SMILES:
C=C/C=C\C=C=O
Properties
Complexity:
116
Compound Is Canonicalized:
No
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
94.042g/mol
Formal Charge:
0
Heavy Atom Count:
7
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
94.113g/mol
Monoisotopic Mass:
94.042g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
17.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
2.1
Literature
| Title | Journal |
|---|---|
| Stille-Heck coupling sequences applied in a versatile new access to steroid skeletons. | Chemistry (Weinheim an der Bergstrasse, Germany) 20070101 |
| Are electrocyclization reactions of (3Z)-1,3,5-hexatrienone and nitrogen derivatives pseudopericyclic? A DFT study. | The Journal of organic chemistry 20050513 |
| Ketene reactions with the aminoxyl radical tempo: preparative, kinetic, and theoretical studies. | The Journal of organic chemistry 20010420 |
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