2,4-D butyl ester - analytical standard, ≥99% , CAS No.94-80-4

CAS: 94-80-4 Cat. No.: D117650 Formule: C₁₂H₁₄Cl₂O₃ Poids moléculaire: 277.15 Numéro CE: 202-364-8

GRADE & PURITY Analytical standard, ≥99%

Synonyms

DTXCID10443 | n-Butylester kyseliny 2,4-dichlorfenoxyoctove [Czech] | Butyl 2,4-dichlorophenoxyacetate | butyl 2,4-dichloro-phenoxyacetate | Felco HV2 Weed Killer | NCGC00090826-01 | 2,4-dichlorophenoxyacetic butyl ester | De-Pester Ded-Weed ME-9 | 6GO3LV

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonymes

DTXCID10443 | n-Butylester kyseliny 2,4-dichlorfenoxyoctove [Czech] | Butyl 2,4-dichlorophenoxyacetate | butyl 2,4-dichloro-phenoxyacetate | Felco HV2 Weed Killer | NCGC00090826-01 | 2,4-dichlorophenoxyacetic butyl ester | De-Pester Ded-Weed ME-9 | 6GO3LV

Spécifications et pureté

analytical standard, ≥99%

Conditions de stockage de stockage

Room temperature,Desiccated

Expédié en

Normal

Grade

Étalon d'analyse

Pureté

≥99%

Noms et identifiants

• Pubchem Sid: 528757681
• Sourires canoniques: CCCCOC(=O)COC1=C(C=C(C=C1)Cl)Cl
• IUPAC Name: butyl 2-(2,4-dichlorophenoxy)acetate
• InChIKey: UQMRAFJOBWOFNS-UHFFFAOYSA-N
• INCHI: 1S/C12H14Cl2O3/c1-2-3-6-16-12(15)8-17-11-5-4-9(13)7-10(11)14/h4-5,7H,2-3,6,8H2,1H3
• Isomères SMILES: CCCCOC(=O)COC1=C(C=C(C=C1)Cl)Cl
• Numéro ONU: 3082
• Groupe d'emballage: III
• Poids moléculaire: 277.15
• Reaxy-Rn: 2056085
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2056085&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Phenoxyacetic acid derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Phenoxyacetic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenoxyacetic acid derivatives
• Alternative Parents: Phenoxy compounds Phenol ethers Dichlorobenzenes Alkyl aryl ethers Aryl chlorides Carboxylic acid esters Monocarboxylic acids and derivatives Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxyacetate - Phenoxy compound - 1,3-dichlorobenzene - Phenol ether - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Carboxylic acid ester - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Organochloride - Organohalogen compound - Organic oxygen compound - Carbonyl group - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenoxyacetic acid derivatives. These are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.
• External Descriptors: Not available

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

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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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L3MBTL1 Tchem Lethal(3)malignant brain tumor-like protein 1 (14536 Activities)

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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)

Discover Target: BAZ2B

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Plasmodium falciparum (966862 Activities)

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GCN5 Histone acetyltransferase GCN5 (89 Activities)

Discover Target: GCN5

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Luciferin 4-monooxygenase (66902 Activities)

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Mécanismes d'action

Propriétés chimiques et physiques

• Point d'éclair (°C): 48℃
• Point d'ébullition (°C): 146-147°C
• Point de fusion (°C): 9°C
• Poids moléculaire: 277.140 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 276.032 Da
• Monoisotopic Mass: 276.032 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 236.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Références

1. Junxin Zhao, Shichang Liu, Yifang Gao, Maomao Ma, Xianghui Yan, Ding Cheng, Dongman Wan, Zheling Zeng, Ping Yu, Deming Gong.  (2021)  Characterization of a novel lipase from Bacillus licheniformis NCU CS-5 for applications in detergent industry and biodegradation of 2,4-D butyl ester.  INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES,      [PMID:33548313] [10.1016/j.ijbiomac.2021.01.214]

2. Long Zhang, Ping Hang, Xi-Yi Zhou, Wen-Jing Qiao, Jian-Dong Jiang.  (2020)  Enantioselective Catabolism of the Two Enantiomers of the Phenoxyalkanoic Acid Herbicide Dichlorprop by Sphingopyxis sp. DBS4.  JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY,      [PMID:32530641] [10.1021/acs.jafc.0c01066]

3. Tianfu Wei, Gongke Li, Zhuomin Zhang.  (2018)  A covalently cross-linked microporous polymer based micro-solid phase extraction for online analysis of trace pesticide residues in citrus fruits.  JOURNAL OF SEPARATION SCIENCE,  42  (4): (888-896).  [PMID:30556362] [10.1002/jssc.201801044]

4. Xu-Hui Huang, Yu-Ying Zhang, Ming Zhu, Da-Yong Zhou, Ming Du, Bei-Wei Zhu, Xiu-Ping Dong, Ian Fisk, Lei Qin.  (2020)  The effects of different extraction methods on the aroma fingerprint, recombination and visualization of clam soup.  Food & Function,  12  (4): (1626-1638).  [PMID:33476357] [10.1039/D0FO02615H]