cloreto de 3,5,5-trimetil-hexanoílo - ≥90%(GC) , CAS No.36727-29-4

CAS: 36727-29-4 Cat. No.: T161607 Fórmula: C₉H₁₇ClO Peso molecular: 176.68 Número CE: 253-168-4 PubChem CID: 161929

GRADE & PURITY ≥90%(GC)

Synonyms

DTXSID0049284 | DTXCID9029140 | EINECS 253-168-4 | SCHEMBL82660 | VS-02952 | Q27294911 | MFCD00044028 | AKOS000120954 | CLORETO DE 2,4,4-TRIMETILHEXANOIL | NCGC00260373-01 | Cloreto de 3,5,5-trimetil-hexanoílo | W-109218 | EN300-21638 | T0951 | .gama. Dod

Storage

Argon charged,Room temperature

Shipped In

Normal

Visão geral

o cloreto de 3,5,5-trimetil-hexanoílo (cloreto de isononanoílo) é um cloreto ácido. Foi descrito como sendo sintetizado pela cloração do ácido isononanóico com cloreto de tionilo
Pode ser utilizado como reagente na síntese de análogos do ácido barbitúrico, um material de partida na síntese do derivado nonapeptídico α-N-fattyacyl colistin e um reagente na síntese de 3,5,5-trimetilhexanamida.

Specifications

Sinónimos

DTXSID0049284 | DTXCID9029140 | EINECS 253-168-4 | SCHEMBL82660 | VS-02952 | Q27294911 | MFCD00044028 | AKOS000120954 | CLORETO DE 2,4,4-TRIMETILHEXANOIL | NCGC00260373-01 | Cloreto de 3,5,5-trimetil-hexanoílo | W-109218 | EN300-21638 | T0951 | .gama. Dod

Especificações e pureza

≥90%(GC)

Condições de armazenamento de armazenamento

Argon charged,Room temperature

Enviado em

Normal

Pureza

≥90%(GC)

Nomes e identificadores

• Pubchem Sid: 488188341
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488188341
• Sorrisos canónicos: CC(CC(=O)Cl)CC(C)(C)C
• IUPAC Name: 3,5,5-trimethylhexanoyl chloride
• InChIKey: GEKPNPPFAYJZRD-UHFFFAOYSA-N
• INCHI: 1S/C9H17ClO/c1-7(5-8(10)11)6-9(2,3)4/h7H,5-6H2,1-4H3
• SMILES isoméricas: CC(CC(=O)Cl)CC(C)(C)C
• WGK Alemanha: 1
• RTECS: MP4560000
• PubChem CID: 161929
• Peso molecular: 176.68
• Reaxy-Rn: 506795

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Classe Acyl halides
      • Subclass Acyl chlorides

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Classe: Acyl halides
• Subclass: Acyl chlorides
• Intermediate Tree Nodes: Not available
• Direct Parent: Acyl chlorides
• Alternative Parents: Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Acyl chloride - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Carbonyl group - Aliphatic acyclic compound
• Descrição: This compound belongs to the class of organic compounds known as acyl chlorides. These are organic compounds containing the functional group -CO-Cl.
• 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

Propriedades químicas e físicas

• Sensibilidade: Moisture sensitive
• Índice de refração: 1.44
• Ponto de inflamação (°F): 284 °F
• Ponto de inflamação (°C): 140 °C
• Ponto de ebulição (°C): 190°C
• Peso molecular: 176.680 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 176.097 Da
• Monoisotopic Mass: 176.097 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 135.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1