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Trinexapac-ethyl purity 99% Trinexapac-ethyl high quality cas 95266-40-3
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【Name】
Cyclohexanecarboxylicacid, 4-(cyclopropylhydroxymethylene)-3,5-dioxo-, ethyl ester
【CAS Registry number】
95266-40-3
【Synonyms】
CGA 163935
Cimectacarb
Moddus
Primo
Primo Maxx
【Molecular Formula】
C13H16O5 (Products with the same molecular formula)
【Molecular Weight】
252.27
【Inchi】
InChI=1/C13H16O5/c1-2-18-13(17)8-5-9(14)11(10(15)6-8)12(16)7-3-4-7/h7-8,16H,2-6H2,1H3/b12-11-
【InChIKey】
RVKCCVTVZORVGD-QXMHVHEDSA-N
【MOL File】
95266-40-3.mol
Chemical and Physical Properties
【Appearance】
WHITE POWDER.
【Density】
1.558 g/cm3
【Melting Point】
32-36℃
【Boiling Point】
467.6 °C at 760 mmHg
【Refractive Index】
1.571
【Flash Point】
250.7 °C
【Water】
Solubility in water, g/100 ml at 20oC : 0.28-2.11 (-dependant)
【Solubilities】
Solubility in water, g/100 ml at 20oC : 0.28-2.11 (-dependant)
【Computed Properties】
Molecular Weight:252.26314 [g/mol]
Molecular Formula:C13H16O5
XLogP3-AA:0.9
H-Bond Donor:1
H-Bond Acceptor:5
Rotatable Bond Count:4
Tautomer Count:13
Exact Mass:252.099774
MonoIsotopic Mass:252.099774
Topological Polar Surface Area:80.7
Heavy Atom Count:18
Formal Charge:0
Complexity:411
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:3
Feature 3D Donor Count:1
Feature 3D Anion Count:1
Feature 3D Ring Count:1
Effective Rotor Count:5.2
Conformer Sampling RMSD:0.8
CID Conformer Count:15
Safety and Handling
【Safety】
Low toxicity by ingestion and skin contact. When heated to decomposition it emits acrid smoke and irritating vapors.
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