Product Name

  • Name

    (+)-(18-CROWN-6)-2,3,11,12-TETRACARBOXYLIC ACID

  • EINECS
  • CAS No. 61696-54-6
  • Article Data5
  • CAS DataBase
  • Density 1.399g/cm3
  • Solubility
  • Melting Point 210-212 °C(lit.)
  • Formula C16H24O14
  • Boiling Point 798.9 °C at 760 mmHg
  • Molecular Weight 440.35
  • Flash Point 283.6 °C
  • Transport Information
  • Appearance
  • Safety
    Hazard Codes Xi
    Risk Statements 36/37/38
    Safety Statements 26-36
    WGK Germany 3
  • Risk Codes 36/37/38
  • Molecular Structure Molecular Structure of 61696-54-6 ((+)-(18-CROWN-6)-2,3,11,12-TETRACARBOXYLIC ACID)
  • Hazard Symbols
  • Synonyms C90001;(+)-(CROWN-6)-2,3,11,12-TETRACARBOXYLIC ACID;
  • PSA 204.58000
  • LogP -2.08760

(+)-(18-Crown-6)-2,3,11,12-tetracarboxylic acid Specification

The (+)-(18-Crown-6)-2,3,11,12-tetracarboxylic acid with cas registry number of 61696-54-6, belongs to the following product categories: (1)Chelating Agents, Ligands; (2)Chelating Agents & Ligands. Its systematic name and IUPAC name are the same, which is (2R,3R,11R,12R)-1,4,7,10,13,16-hexaoxacyclooctadecane-2,3,11,12-tetracarboxylic acid.

Physical properties about this chemical are: (1)ACD/LogP: -1.03; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -7.63; (4)ACD/LogD (pH 7.4): -7.77; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 14; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 160.58 Å2; (13)Index of Refraction: 1.48; (14)Molar Refractivity: 89.4 cm3; (15)Molar Volume: 314.5 cm3; (16)Polarizability: 35.44×10-24cm3; (17)Surface Tension: 51.8 dyne/cm; (18)Enthalpy of Vaporization: 126.27 kJ/mol; (19)Vapour Pressure: 5.06E-28 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
The (+)-(18-Crown-6)-2,3,11,12-tetracarboxylic acid irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure: 
(1)SMILES: O=C(O)[C@@H]1OCCOCCO[C@@H](C(=O)O)[C@@H](OCCOCCO[C@H]1C(=O)O)C(=O)O;
(2)InChI: InChI=1/C16H24O14/c17-13(18)9-10(14(19)20)29-7-3-26-4-8-30-12(16(23)24)11(15(21)22)28-6-2-25-1-5-27-9/h9-12H,1-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/t9-,10-,11-,12-/m1/s1;
(3)InChIKey: FZERLKNAJSFDSQ-DDHJBXDOBB;
(4)Std. InChI: InChI=1S/C16H24O14/c17-13(18)9-10(14(19)20)29-7-3-26-4-8-30-12(16(23)24)11(15(21)22)28-6-2-25-1-5-27-9/h9-12H,1-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/t9-,10-,11-,12-/m1/s1;
(5)Std. InChIKey: FZERLKNAJSFDSQ-DDHJBXDOSA-N

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