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1006-03-7,MFCD00144022
Catalog No.:AA0002CS
1006-03-7 | Cyclohexanone-2,2,6,6-d4
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5g
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$1,536.00   $1,075.00
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Technical Information
Catalog Number:
AA0002CS
Chemical Name:
Cyclohexanone-2,2,6,6-d4
CAS Number:
1006-03-7
Molecular Formula:
C6H6D4O
Molecular Weight:
102.1676
MDL Number:
MFCD00144022
IUPAC Name:
2,2,6,6-tetradeuteriocyclohexan-1-one
InChI:
InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2/i4D2,5D2
InChI Key:
JHIVVAPYMSGYDF-CQOLUAMGSA-N
SMILES:
O=C1C([2H])([2H])CCCC1([2H])[2H]
Properties
Computed Properties
 
Complexity:
68.2  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
102.098g/mol
Formal Charge:
0
Heavy Atom Count:
7  
Hydrogen Bond Acceptor Count:
1  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
4  
Molecular Weight:
102.169g/mol
Monoisotopic Mass:
102.098g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
17.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8  

Synonyms
 
Cyclohexanone-2,2,6,6-d4 
1006-03-7 
I14-47827 
Cyclohexanone D4 
CS-BX-00304 
SCHEMBL1332104 
CTK8F8854 
DTXSID20514639 
2,2,6,6-tetradeuterocyclohexanone 
AKOS015912833 
(2,2,6,6-~2~H_4_)Cyclohexanone 
Cyclohexanone-2,2,6,6-d4, 98 atom % D 
J-000177 
Literature
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