3,5,5-Trimethylhexanoyl Chloride - ≥90%(GC) , CAS No.36727-29-4

CAS: 36727-29-4 Cat. No.: T161607 分子式: C₉H₁₇ClO 分子量: 176.68 EC番号: 253-168-4 PubChem CID: 161929

GRADE & PURITY ≥90%(GC)

Synonyms

DTXSID0049284 | DTXCID9029140 | EINECS 253-168-4 | SCHEMBL82660 | VS-02952 | Q27294911 | MFCD00044028 | AKOS000120954 | 2,4,4-TRIMETHYLHEXANOYL CHLORIDE | NCGC00260373-01 | 3,5,5-Trimethylhexanoyl chloride | W-109218 | EN300-21638 | T0951 | .gamma. Dodeca

Storage

Argon charged,Room temperature

Shipped In

Normal

概要

3,5,5-Trimethylhexanoyl chloride (isononanoyl chloride) is an acid chloride. Its has been reported to be synthesized by the chlorination of isononanoic acid with thionyl chloride
It can be used as a reagent in the synthesis of barbituric acid analogs，a starting material in the synthesis of α-N-fattyacyl colistin nonapeptide derivative and a reactant in the synthesis of 3,5,5-trimethylhexanamide.

Specifications

同義語

DTXSID0049284 | DTXCID9029140 | EINECS 253-168-4 | SCHEMBL82660 | VS-02952 | Q27294911 | MFCD00044028 | AKOS000120954 | 2,4,4-TRIMETHYLHEXANOYL CHLORIDE | NCGC00260373-01 | 3,5,5-Trimethylhexanoyl chloride | W-109218 | EN300-21638 | T0951 | .gamma. Dodeca

仕様と純度

≥90%(GC)

保管条件

Argon charged,Room temperature

入荷

Normal

純度

≥90%(GC)

名前と識別子

パブケム・シド

488188341

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/488188341

カノニカル・スマイル

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

異性体SMILES

CC(CC(=O)Cl)CC(C)(C)C

WGKドイツ

1

RTECS

MP4560000

PubChem CID

161929

分子量

176.68

Reaxy-Rn

506795

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 感度: Moisture sensitive
• 屈折率: 1.44
• 引火点（°F）: 284 °F
• 引火点（°C）: 140 °C
• 沸点（°C）: 190°C
• 分子量: 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