Clethodim - ≥90%(mixture of isomers) , CAS No.99129-21-2

CAS: 99129-21-2 Cat. No.: C356706 Molecular Weight: 359.91 EC Number: 619-396-7

GRADE & PURITY ≥90%(mixture of isomers)

Synonyms

Clethodim | Clethodim [ISO] | Prism | Select MAX | Clethodim, Technical grade | 2-[1-[[[(2E)-3-chloro-2-propen-1-yl]oxy]imino]propyl]-5-[2-(ethylthio)propyl]-3-hydroxy-2-cyclohexen-1-one | Select | CAS-99129-21-2 | Centurion | RE 45601 | Ogive | Volunteer

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

Clethodim | Clethodim [ISO] | Prism | Select MAX | Clethodim, Technical grade | 2-[1-[[[(2E)-3-chloro-2-propen-1-yl]oxy]imino]propyl]-5-[2-(ethylthio)propyl]-3-hydroxy-2-cyclohexen-1-one | Select | CAS-99129-21-2 | Centurion | RE 45601 | Ogive | Volunteer

Specifications & Purity

≥90%(mixture of isomers)

Storage

Protected from light, Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥90%(mixture of isomers)

Names and Identifiers

• Canonical Smiles: CCC(=NOCC=CCl)C1=C(CC(CC1=O)CC(C)SCC)O
• IUPAC Name: 2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one
• InChIKey: SILSDTWXNBZOGF-KUZBFYBWSA-N
• INCHI: 1S/C17H26ClNO3S/c1-4-14(19-22-8-6-7-18)17-15(20)10-13(11-16(17)21)9-12(3)23-5-2/h6-7,12-13,20H,4-5,8-11H2,1-3H3/b7-6+,19-14+
• Isomeric SMILES: CC/C(=N\OC/C=C/Cl)/C1=C(CC(CC1=O)CC(C)SCC)O
• Molecular Weight: 359.91
• Reaxy-Rn: 14341207
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14341207&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Cyclic ketones
            • Level7 Cyclohexenones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Cyclic ketones
• Direct Parent: Cyclohexenones
• Alternative Parents: Vinylogous acids Oxime ethers Vinyl chlorides Sulfenyl compounds Enols Dialkylthioethers Chloroalkenes Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Cyclohexenone - Vinylogous acid - Oxime ether - Enol - Thioether - Vinyl chloride - Chloroalkene - Haloalkene - Dialkylthioether - Sulfenyl compound - Vinyl halide - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organosulfur compound - Organonitrogen compound - Organochloride - Organohalogen compound - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as cyclohexenones. These are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond.
• External Descriptors: Cyclohexene oxime herbicides

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Sensitivity: light & air sensitive
• Molecular Weight: 359.900 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 9
• Exact Mass: 359.132 Da
• Monoisotopic Mass: 359.132 Da
• Topological Polar Surface Area: 84.200 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 488.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 1

References

1. Fengping Liu, Aiming Zhong, Qin Xu, Hongen Cao, Xiaoya Hu.  (2016)  Inhibition of 2,4-Dichlorophenoxyacetic Acid to Catalase Immobilized on Hierarchical Porous Calcium Phosphate: Kinetic Aspect and Electrochemical Biosensor Construction.  Journal of Physical Chemistry C,      [PMID:] [10.1021/acs.jpcc.5b12559]