3,5,5-Trimethylhexanoyl chloride

Base Information

• Chemical Name: 3,5,5-Trimethylhexanoyl chloride
• CAS No.: 36727-29-4
• Molecular Formula: C9H17ClO
• Molecular Weight: 176.686
• Hs Code.: 2915900090
• European Community (EC) Number: 253-168-4
• UNII: Z2J193VP5M
• DSSTox Substance ID: DTXSID0049284
• Nikkaji Number: J208.996C
• Wikidata: Q27294911
• ChEMBL ID: CHEMBL3188000
• Mol file: 36727-29-4.mol

Synonyms:3,5,5-Trimethylhexanoyl chloride;36727-29-4;Isononanoic acid chloride;Hexanoyl chloride, 3,5,5-trimethyl-;3,5,5-Trimethylhexanoylchloride;EINECS 253-168-4;UNII-Z2J193VP5M;Z2J193VP5M;DTXSID0049284;EC 253-168-4;SCHEMBL82660;CHEMBL3188000;DTXCID9029140;Hexanoylchloride,3,5,5-trimethyl-;Tox21_202827;3,5,5,-trimethyl hexanoyl chloride;BBL011457;MFCD00044028;STL146569;3,5,5-trimethyl-1-hexanoyl chloride;3,5,5-trimethylhexanoic acid chloride;AKOS000120954;3,5,5-Trimethylhexanoyl chloride, 98%;NCGC00260373-01;2,4,4-TRIMETHYLHEXANOYL CHLORIDE;LS-75507;VS-02952;CAS-36727-29-4;FT-0614416;T0951;EN300-21638;D92424;A823346;W-109218;Q27294911

Chemical Property of 3,5,5-Trimethylhexanoyl chloride

Chemical Property:

• Appearance/Colour: colorless liquid
• Vapor Pressure: 0.587mmHg at 25°C
• Melting Point: 188-190oC
• Refractive Index: n20/D 1.436(lit.)
• Boiling Point: 188.8 °C at 760 mmHg
• Flash Point: 58.2 °C
• PSA: 17.07000
• Density: 0.949 g/cm³
• LogP: 3.21420
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 176.0967929
• Heavy Atom Count: 11
• Complexity: 135

Purity/Quality:

99% ^*data from raw suppliers

3,5,5-Trimethylhexanoyl Chloride >90.0%(GC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C
• Hazard Codes: C,T+
• Statements: 14-20-34-52/53-43-35-26-22
• Safety Statements: 26-27-36/37/39-45-61

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(CC(=O)Cl)CC(C)(C)C
• Description: 3,5,5-Trimethylhexanoyl chloride (isononanoyl chloride) may be used as a reagent in the synthesis of barbituric acid analogs, as a starting material in the synthesis of alpha-N-fatty acyl colistin nonapeptide derivative, and as a reactant in the synthesis of 3,5,5-trimethylhexanamide1. It is also an intermediate used in the manufacturing of organic peroxides, pharmaceuticals, crop protection agents, pesticides and dyes2.
• Uses: 3,5,5-Trimethylhexanoyl chloride (isononanoyl chloride) may be used:As a reagent in the synthesis of barbituric acid analogs As a starting material in the synthesis of α-N-fattyacyl colistin nonapeptide derivative.As a reactant in the synthesis of 3,5,5-trimethylhexanamide.

Technology Process of 3,5,5-Trimethylhexanoyl chloride

There total 3 articles about 3,5,5-Trimethylhexanoyl chloride which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 98.12%

3,5,5-trimethylhexanoic acid (3302-10-1) → isononanoyl chloride (36727-29-4)

Guidance literature:

With phosgene; In tetrahydrofuran; at 55 ℃; for 0.133333h; Solvent; Temperature; Reagent/catalyst;

Reference yield:

3,5,5-trimethyl hexanal (5435-64-3) → isononanoyl chloride (36727-29-4)

Guidance literature:

Multi-step reaction with 2 steps

1: air; magnesium acetate; glacial acetic acid / 25 °C

2: SOCl₂

With thionyl chloride; air; magnesium acetate; acetic acid;

Reference yield:

isononanol (3452-97-9,140237-84-9,140237-85-0) → isononanoyl chloride (36727-29-4)

Guidance literature:

Multi-step reaction with 3 steps

1: air; silver / 410 - 430 °C

2: air; magnesium acetate; glacial acetic acid / 25 °C

3: SOCl₂

With thionyl chloride; air; silver; magnesium acetate; acetic acid;

upstream raw materials:

3,5,5-trimethylhexanoic acid

isononanol

3,5,5-trimethyl hexanal

Downstream raw materials:

3,5,5-Trimethyl-hexanoic acid (3-propionylamino-phenyl)-amide

3,5,5-Trimethyl-hexanoic acid [3-(2-methyl-pentanoylamino)-phenyl]-amide

3,5,5-Trimethyl-hexanoic acid [3-(2,2-dimethyl-propionylamino)-phenyl]-amide

3,5,5-Trimethyl-hexanoic acid [3-(2-ethyl-2-methyl-butyrylamino)-phenyl]-amide

Refernces