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

CAS: 36727-29-4 Cat. No.: T161607 Formula: C₉H₁₇ClO Molecular Weight: 176.68 EC Number: 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

Overview

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

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

Specifications & Purity

≥90%(GC)

Storage

Argon charged,Room temperature

Shipped In

Normal

Purity

≥90%(GC)

Names and Identifiers

• Pubchem Sid: 488188341
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488188341
• Canonical Smiles: 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
• Isomeric SMILES: CC(CC(=O)Cl)CC(C)(C)C
• WGK Germany: 1
• RTECS: MP4560000
• PubChem CID: 161929
• Molecular Weight: 176.68
• Reaxy-Rn: 506795

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Class: 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
• Description: 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

Chemical and Physical Properties

• Sensitivity: Moisture sensitive
• Refractive Index: 1.44
• Flash Point(°F): 284 °F
• Flash Point(°C): 140 °C
• Boil Point(°C): 190°C
• Molecular Weight: 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