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1,5-Hexadiene

CAS No.:
592-42-7
Catalog Number:
AG003DQS
Molecular Formula:
C6H10
Molecular Weight:
82.1436
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Product Description
Catalog Number:
AG003DQS
Chemical Name:
1,5-Hexadiene
CAS Number:
592-42-7
Molecular Formula:
C6H10
Molecular Weight:
82.1436
MDL Number:
MFCD00008666
IUPAC Name:
hexa-1,5-diene
InChI:
InChI=1S/C6H10/c1-3-5-6-4-2/h3-4H,1-2,5-6H2
InChI Key:
PYGSKMBEVAICCR-UHFFFAOYSA-N
SMILES:
C=CCCC=C
EC Number:
209-754-7
UNII:
4MTZ4764FI
NSC Number:
60690
Properties
Complexity:
36  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
82.078g/mol
Formal Charge:
0
Heavy Atom Count:
6  
Hydrogen Bond Acceptor Count:
0
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
82.146g/mol
Monoisotopic Mass:
82.078g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
0A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9  
Literature
Title Journal
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ESIMS studies and calculations on alkali-metal adduct ions of ruthenium olefin metathesis catalysts and their catalytic activity in metathesis reactions. Chemistry (Weinheim an der Bergstrasse, Germany) 20091019
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Structure and reaction mechanism of basil eugenol synthase. PloS one 20070101
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Primary mechanism of the thermal decomposition of tricyclodecane. The journal of physical chemistry. A 20061005
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A joint study based on the electron localization function and catastrophe theory of the chameleonic and centauric models for the Cope rearrangement of 1,5-hexadiene and its cyano derivatives. Journal of computational chemistry 20051115
Balancing dynamic and nondynamic correlation for diradical and aromatic transition states: a renormalized coupled-cluster study of the cope rearrangement of 1,5-hexadiene. Journal of the American Chemical Society 20050302
New ligand systems incorporating two and three 4,4'-bipyridine units. Characterization of bi- and trimetallic rhodium and iridium complexes. Inorganic chemistry 20041101
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Catalytic reduction of acetone by [(bpy)Rh]+: a theoretical mechanistic investigation and insight into cooperativity effects in this system. Journal of the American Chemical Society 20030917
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Properties