Product Name

  • Name

    2,6-DIMETHYL-NICOTINIC ACID ETHYL ESTER

  • EINECS
  • CAS No. 1721-13-7
  • Article Data38
  • CAS DataBase
  • Density 1.056 g/cm3
  • Solubility
  • Melting Point
  • Formula C10H13NO2
  • Boiling Point 232.8 °C at 760 mmHg
  • Molecular Weight 179.219
  • Flash Point 94.6 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 1721-13-7 (2,6-DIMETHYL-NICOTINIC ACID ETHYL ESTER)
  • Hazard Symbols
  • Synonyms Nicotinicacid, 2,6-dimethyl-, ethyl ester (6CI,7CI,8CI);Nicotinic acid, 2,6-dimethyl-,ethyl esters (5CI);3-Ethoxycarbonyl-2,6-dimethylpyridine;Ethyl2,6-dimethylnicotinate;NSC 521052;
  • PSA 39.19000
  • LogP 1.87510

2,6-Dimethylnicotinic acid ethyl ester Specification

The IUPAC name of 2,6-Dimethylnicotinic acid ethyl ester is Ethyl 2,6-dimethylpyridine-3-carboxylate. With the CAS registry number 1721-13-7, it is also named as 3-Pyridinecarboxylicacid, 2,6-dimethyl-, ethyl ester. The product's category is . In addition, In addition, its molecular formula is C10H13NO2 and its molecular weight is 179.22. 

The other characteristics of 2,6-Dimethylnicotinic acid ethyl ester can be summarized as: (1)ACD/LogP: 2.33; (2)# of Rule of 5 Violations: 0; (3)H bond acceptors: 3; (4)H bond donors: 0; (5)Freely Rotating Bonds: 3; (6)Rotatable Bond Count: 3; (7)Tautomer Count: 4; (8)Exact Mass: 179.094629; (9)MonoIsotopic Mass: 179.094629; (10)Complexity: 182; (11)Polar Surface Area: 39.19 Å2; (12)Index of Refraction: 1.506; (13)Molar Refractivity: 50.4 cm3; (14)Molar Volume: 169.6 cm3; (15)Polarizability: 19.98×10-24cm3; (16)Surface Tension: 38 dyne/cm; (17)Density: 1.056 g/cm3; (18)Flash Point: 94.6 °C; (19)Enthalpy of Vaporization: 46.95 kJ/mol; (20)Boiling Point: 232.8 °C at 760 mmHg; (21)Vapour Pressure: 0.0578 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:O=C(OCC)c1ccc(nc1C)C
(2)InChI:InChI=1/C10H13NO2/c1-4-13-10(12)9-6-5-7(2)11-8(9)3/h5-6H,4H2,1-3H3
(3)InChIKey:IDTTVGCBBDITAR-UHFFFAOYAC
(4)Std. InChI:InChI=1S/C10H13NO2/c1-4-13-10(12)9-6-5-7(2)11-8(9)3/h5-6H,4H2,1-3H3
(5)Std. InChIKey:IDTTVGCBBDITAR-UHFFFAOYSA-N

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