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

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
1. Names and Identifiers
1.1 Name
Cyclohexanecarboxylic acid, 3,3-dimethyl-, methyl ester
1.2 CAS No.
66108-95-0
1.3 CID
3730
1.4 Molecular Formula
C17H36 (isomer)
1.5 Inchi
InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34)
1.6 InChkey
NTHXOOBQLCIOLC-UHFFFAOYSA-N
1.7 Canonical Smiles
CC(=O)N(CC(CO)O)C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I
1.8 Isomers Smiles
CC(=O)N(CC(CO)O)C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I
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

5. Computational chemical data
  • Molecular Weight:821.142g/mol
  • Molecular Formula:C17H36
  • 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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