Cyclohexaneacetic a...

Cyclohexaneacetic acid,1-methyl-2,6-dioxo-, ethyl ester(CAS No. 55981-33-4)

Cyclohexaneacetic acid,1-methyl-2,6-dioxo-, ethyl ester(CAS No. 55981-33-4)

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Cyclohexaneacetic acid,1-methyl-2,6-dioxo-, ethyl ester 55981-33-4 98%

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  • Appearance:Solid
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Details:

【Name】
Cyclohexaneacetic acid,1-methyl-2,6-dioxo-, ethyl ester
【Iupac name】
ethyl 2-(1-methyl-2,6-dioxocyclohexyl)acetate
【CAS Registry number】
55981-33-4
【Synonyms】
NSC 323755
【Molecular Formula】
C11H16 O4 (Products with the same molecular formula)
【Molecular Weight】
212.2423
【Inchi】
InChI=1/C11H16O4/c1-3-15-10(14)7-11(2)8(12)5-4-6-9(11)13/h3-7H2,1-2H3
【Canonical SMILES】
CCOC(=O)CC1(C(=O)CCCC1=O)C
Chemical and Physical Properties
【Density】
1.105g/cm3
【Boiling Point】
322.7°Cat760mmHg
【Refractive Index】
1.463
【Flash Point】
141.1°C
【Computed Properties】
Molecular Weight:212.24234 [g/mol]
Molecular Formula:C11H16O4
XLogP3-AA:0.6
H-Bond Donor:0
H-Bond Acceptor:4
Rotatable Bond Count:4
Tautomer Count:3
Exact Mass:212.104859
MonoIsotopic Mass:212.104859
Topological Polar Surface Area:60.4
Heavy Atom Count:15
Formal Charge:0
Complexity:277
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:3
Feature 3D Ring Count:1
Effective Rotor Count:4.8
Conformer Sampling RMSD:0.6
CID Conformer Count:54

 

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