Cyclohexanecarboxylic acid, 3,3-dimethyl-, methyl ester

Iupac Name：5-[acetyl(2,3-dihydroxypropyl)amino]-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide

CAS No.：66108-95-0

Molecular Weight：821.142

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1. Names and Identifiers

1.1 Name: Cyclohexanecarboxylic acid, 3,3-dimethyl-, methyl ester

2. Properties

3.1 Density: 0.8940 g/cm3(Temp: 21 °C)

3.1 Melting point: 254-2560C

3.1 Refractive index: 1.724

3.1 Precise Quality: 820.88000

3.1 PSA: 199.89000

3.1 logP: -0.84570

3. Safety and Handling

4.1 Safety Statements: S22;S24/25

4.1 RIDADR: DS

4.1 WGK Germany: 1

4.1 RTECS: CZ2205000

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)	No symbol.
Signal word	No signal word.
Hazard statement(s)	none
Precautionary statement(s)
Prevention	none
Response	none
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

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5. Computational chemical data

Molecular Weight：821.142g/mol
Molecular Formula：C_₁₇H_₃₆
Compound Is Canonicalized：True
XLogP3-AA：
Exact Mass：820.8803
Monoisotopic Mass：820.8803
Complexity：653
Rotatable Bond Count：12
Hydrogen Bond Donor Count：8
Hydrogen Bond Acceptor Count：9
Topological Polar Surface Area：200
Heavy Atom Count：34
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：3
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1

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