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422959

3,5,5-Trimethylhexanoyl chloride

Name: 3,5,5-Trimethylhexanoyl chloride
Brand: ALDRICH

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

NACRES:

NA.22

PubChem Substance ID:

24866467

UNSPSC Code:

12352100

EC Number:

253-168-4

MDL number:

MFCD00044028

Assay:

98%

Form:

liquid

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Properties

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

Description

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

GHS06,GHS05

signalword

Danger

hcodes

H290,H302,H314,H317,H330,H412

pcodes

P273 - P280 - P301 + P312 - P303 + P361 + P353 - P304 + P340 + P310 - P305 + P351 + P338

Hazard Classifications

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

supp_hazards

EUH014

Storage Class

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

ppe

Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter

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Certificates of Analysis (COA)

Lot/Batch Number

MKCM5126

06225BG

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Antibacterial barbituric acid analogues inspired from natural 3-acyltetramic acids; synthesis, tautomerism and structure and physicochemical property-antibacterial activity relationships.

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

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)

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)

Global Trade Item Number

SKU	GTIN
422959-250ML	04061832103280