Product Name

  • Name

    3-(2-ETHOXYCARBONYLETHYL)-2,4-DIMETHYL-5-FORMYLPYRROLE

  • EINECS
  • CAS No. 21603-70-3
  • Article Data3
  • CAS DataBase
  • Density 1.128 g/cm3
  • Solubility
  • Melting Point
  • Formula C12H17NO3
  • Boiling Point 351.8 °C at 760 mmHg
  • Molecular Weight 223.272
  • Flash Point 166.6 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 21603-70-3 (3-(2-ETHOXYCARBONYLETHYL)-2,4-DIMETHYL-5-FORMYLPYRROLE)
  • Hazard Symbols IrritantXi
  • Synonyms 3-(2-Ethoxycarbonylethyl)-2, 4-dimethyl-5-formylpyrrole;
  • PSA 59.16000
  • LogP 1.93970

1H-Pyrrole-3-propanoicacid, 5-formyl-2,4-dimethyl-, ethyl ester Specification

The 1H-Pyrrole-3-propanoicacid, 5-formyl-2, 4-dimethyl-, ethyl ester, with the CAS registry number of 21603-70-3, is also known as 3-(2-Ethoxycarbonylethyl)-2, 4-dimethyl-5-formylpyrrole. It belongs to the product category of Pharmacetical. In addition, this chemical's molecular formula is C12H17NO3 and molecular weight is 223.27. What's more, its IUPAC name is Ethyl 3-(5-formyl-2, 4-dimethyl-1H-pyrrol-3-yl)propanoate. When you are using this chemical, please be cautious that it may cause inflammation to the skin or other mucous membranes. 

Physical properties about 1H-Pyrrole-3-propanoicacid, 5-formyl-2, 4-dimethyl-, ethyl ester are: (1)ACD/LogP: 2.13; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.13; (4)ACD/LogD (pH 7.4): 2.13; (5)ACD/BCF (pH 5.5): 24.59; (6)ACD/BCF (pH 7.4): 24.62; (7)ACD/KOC (pH 5.5): 344.39; (8)ACD/KOC (pH 7.4): 344.73; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 48.3 Å2; (13)Index of Refraction: 1.542; (14)Molar Refractivity: 62.31 cm3; (15)Molar Volume: 197.7 cm3; (16)Polarizability: 24.7×10-24 cm3; (17)Surface Tension: 43.4 dyne/cm; (18)Density: 1.128 g/cm3; (19)Flash Point: 166.6 °C; (20)Enthalpy of Vaporization: 59.66 kJ/mol; (21)Boiling Point: 351.8 °C at 760 mmHg; (22)Vapour Pressure: 3.99E-05 mmHg at 25 °C.

You can still convert the following data into molecular structure:
(1) SMILES: O=Cc1c(c(c(n1)C)CCC(=O)OCC)C
(2) InChI: InChI=1/C12H17NO3/c1-4-16-12(15)6-5-10-8(2)11(7-14)13-9(10)3/h7,13H,4-6H2,1-3H3
(3) InChIKey: NECQDWYVPWLBTM-UHFFFAOYAS

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