3,5,5-Trimethylhexanoyl chloride Chemical Properties

Boiling point:

188-190 °C (lit.)

Density 

0.93 g/mL at 25 °C (lit.)

refractive index 

n20/D 1.436(lit.)

Flash point:

284 °F

form 

clear liquid

color 

Colorless to Light yellow

Specific Gravity

0.940

InChI

InChI=1S/C9H17ClO/c1-7(5-8(10)11)6-9(2,3)4/h7H,5-6H2,1-4H3

InChIKey

GEKPNPPFAYJZRD-UHFFFAOYSA-N

SMILES

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

CAS DataBase Reference

36727-29-4(CAS DataBase Reference)

EPA Substance Registry System

Hexanoyl chloride, 3,5,5-trimethyl- (36727-29-4)

Safety Information

Hazard Codes 

C,T+

Risk Statements 

14-20-34-52/53-43-35-26-22

Safety Statements 

26-27-36/37/39-45-61

RIDADR 

3389

WGK Germany 

1

RTECS 

MP4560000

TSCA 

TSCA listed

HS Code 

2915.90.5010

HazardClass 

8

PackingGroup 

III

Storage Class

6.1A - Combustible acute toxic Cat. 1 and 2
very toxic hazardous materials

Hazard Classifications

Acute Tox. 1 Inhalation
Acute Tox. 4 Oral
Aquatic Chronic 3
Met. Corr. 1
Skin Corr. 1A
Skin Sens. 1

Toxicity

rat,LC50,inhalation,240ppm/4H (240ppm),SKIN AND APPENDAGES (SKIN): HAIR: OTHERGASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDSBEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY),National Technical Information Service. Vol. OTS0539748,

MSDS

• Language:English Provider:SigmaAldrich

3,5,5-Trimethylhexanoyl chloride Usage And Synthesis

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.

Sources

1. https://www.sigmaaldrich.com/catalog/product/aldrich/422959?lang=en&region=US
2. http://www.matweb.com/search/DataSheet.aspx?MatGUID=b05d4559acc04ebeaa22c1c5850e479a&ckck=1

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.

General Description

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.

Flammability and Explosibility

Not classified

Synthesis

Isononanoic acid (300 g, 1 eq.) was added to a 500 mL reaction vial, and phosgene (1-5 eq.) was introduced at a constant rate at a certain temperature, and the reaction was monitored by gas chromatography. At the end of the reaction, dry nitrogen was introduced into the reaction mixture to replace the unreacted phosgene, carbon dioxide and hydrogen chloride as by-products, and then 3,5,5-trimethylhexanoyl chloride was obtained as a colorless liquid by distillation under reduced pressure.

3,5,5-Trimethylhexanoyl chloride(36727-29-4)Related Product Information

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