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57696-89-6,MFCD02684972
Catalog No.:AA003IGR
57696-89-6 | 3,5,5-Trimethylcyclohexane-1,2-dione
Pack Size
Purity
Availability
Price(USD)
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5g
97%
in stock  
$15.00   $10.00
- +
25g
97%
in stock  
$29.00   $20.00
- +
100g
97%
in stock  
$72.00   $50.00
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500g
97%
in stock  
$215.00   $150.00
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  • Technical Information
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Technical Information
Catalog Number:
AA003IGR
Chemical Name:
3,5,5-Trimethylcyclohexane-1,2-dione
CAS Number:
57696-89-6
Molecular Formula:
C9H14O2
Molecular Weight:
154.2063
MDL Number:
MFCD02684972
IUPAC Name:
3,5,5-trimethylcyclohexane-1,2-dione
InChI:
InChI=1S/C9H14O2/c1-6-4-9(2,3)5-7(10)8(6)11/h6H,4-5H2,1-3H3
InChI Key:
WEUZZYGESXCTCU-UHFFFAOYSA-N
SMILES:
O=C1C(C)CC(CC1=O)(C)C
Properties
Computed Properties
 
Complexity:
204  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
154.099g/mol
Formal Charge:
0
Heavy Atom Count:
11  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
154.209g/mol
Monoisotopic Mass:
154.099g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
34.1A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4  

Synonyms
 
3,5,5-trimethylcyclohexane-1,2-dione 
57696-89-6 
AC1L3QV2 
KSC274G5L 
CHEMBL191800 
SCHEMBL4599771 
BDBM22773 
CTK1H4355 
KS-00000NDW 
AM1088 
FCH832066 
MFCD02684972 
3,5,5-Trimethyl-1,2-cyclohexanedione 
SBB056269 
AKOS006228295 
AC-8779 
AN-7704 
DS-4380 
MCULE-7989186985 
RP21861 
TRA0039999 
VZ34896 
AX8082226 
1,2-Cyclohexanedione, 3,5,5-trimethyl- 
DB-001246 
RT-003227 
FT-0614413 
ST50408998 
V1470 
883T607 
I14-1195 
I14-13666 
Benzil-related compound, 52 
C9H14O2 
AK109604 
CID93772 
AR-1E9367 
C9-H14-O2 
MFCD02181023 
ZINC02577992 
3 5 5-Trimethylcyclohexane-1 2-dione 
1,2-ciclohexanodiona, 3,5,5-trimetil- 
3,5,5-Trimethylcyclohexane-1,2-dione, 99% 5g 
4883-60-7 
59454-05-6 
Q-100663 
3,5,5-Trimethyl-1,2 cyclohexanedione 
3,5,5-Trimethyl-1.2-cyclohexanedione 
ACMC-1AOOJ 
AC1Q6DCM 
Literature

Title: Identification and characterization of novel benzil (diphenylethane-1,2-dione) analogues as inhibitors of mammalian carboxylesterases.

Journal: Journal of medicinal chemistry 20050421

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