Trinexapac-ethyl/best price/high purity/cas No.95266-40-3 CAS NO.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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