CAS No.61696-54-6,(+)-(18-CROWN-6)-2,3,11,12-TETRACARBOXYLIC ACID Suppliers,MSDS download

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Basic Information

CAS No.:

61696-54-6

Name:

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

Article Data:

Molecular Structure:

Formula:

C₁₆H₂₄O₁₄

Molecular Weight:

440.35

Synonyms:

C90001;(+)-(CROWN-6)-2,3,11,12-TETRACARBOXYLIC ACID;

Density:

1.399g/cm³

Melting Point:

210-212 °C(lit.)

Boiling Point:

798.9 °C at 760 mmHg

Flash Point:

283.6 °C

Hazard Symbols:

Risk Codes:

36/37/38

Safety:

Hazard Codes	Xi
Risk Statements	36/37/38
Safety Statements	26-36
WGK Germany	3

PSA:

204.58000

LogP:

-2.08760

Total:13 Page 1 of 1 1

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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