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422959

Sigma-Aldrich

3,5,5-Trimethylhexanoyl chloride

98%

Synonym(s):

Isononanoyl chloride

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About This Item

Linear Formula:
(CH3)3CCH2CH(CH3)CH2COCl
CAS Number:
36727-29-4
Molecular Weight:
176.68
EC Number:
253-168-4
MDL number:
MFCD00044028
UNSPSC Code:
12352100
PubChem Substance ID:
24866467
NACRES:
NA.22

Assay

98%

form

liquid

refractive index

n20/D 1.436 (lit.)

bp

188-190 °C (lit.)

density

0.93 g/mL at 25 °C (lit.)

SMILES string

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

InChI

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

InChI key

GEKPNPPFAYJZRD-UHFFFAOYSA-N

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.

Application

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.

Pictograms

Skull and crossbonesCorrosion
GHS06,GHS05

Signal Word

Danger

Hazard Classifications

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

Supplementary Hazards

EUH014

Storage Class Code

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

WGK

WGK 1

Flash Point(F)

284.0 °F - closed cup

Flash Point(C)

140 °C - closed cup

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

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Certificates of Analysis (COA)

Lot/Batch Number
MKCM5126
06225BG

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Outer-Sphere Coordination Chemistry: Amido-Ammonium Ligands as Highly Selective Tetrachloridozinc (II) ate Extractants.
Turkington JR, et al.
Inorganic Chemistry, 51(23), 12805-12819 (2012)
Yong-Chul Jeong et al.
Molecules (Basel, Switzerland), 20(3), 3582-3627 (2015-02-25)
The synthesis, tautomerism and antibacterial activity of novel barbiturates is reported. In particular, 3-acyl and 3-carboxamidobarbiturates exhibited antibacterial activity, against susceptible and some resistant Gram-positive strains of particular interest is that these systems possess amenable molecular weight, rotatable bonds and
Chemical synthesis, isolation and characterization of a-N-fattyacyl colistin nonapeptide with special reference to the correlation between antimicrobial activity and carbon number of fattyacyl moiety.
Chihara S, et al.
Agricultural and Biological Chemistry, 38(3), 521-529 (1974)

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