1552-91-6 | 2-Cyclohexylideneacetic acid

Packsize	Purity	Availability	Price	Discounted Price
250mg	95%	in stock	$54.00	$38.00
1g	95%	in stock	$69.00	$49.00
5g	95%	in stock	$207.00	$145.00
25g	95%	in stock	$760.00	$532.00
100g	95%	in stock	$1,879.00	$1,316.00

Description

• Catalog Number: AA77195
• Chemical Name: 2-Cyclohexylideneacetic acid
• CAS Number: 1552-91-6
• Molecular Formula: C8H12O2
• Molecular Weight: 140.17967999999996
• MDL Number: MFCD01815140
• SMILES: OC(=O)C=C1CCCCC1
• NSC Number: 59877

Computed Properties

• Complexity: 151
• Covalently-Bonded Unit Count: 1
• Heavy Atom Count: 10
• Hydrogen Bond Acceptor Count: 2
• Hydrogen Bond Donor Count: 1
• Rotatable Bond Count: 1
• XLogP3: 1.8

Upstream Synthesis Route

To synthesize 2-Cyclohexylideneacetic acid, the following route can be adopted:

1. Start with cyclohexanone as your starting material.
2. Perform a Knoevenagel condensation reaction by treating the cyclohexanone with malonic acid in the presence of a mild base such as pyridine or piperidine which acts both as a base and a solvent.
3. The base deprotonates the malonic acid, generating an enolate, which then condenses with the cyclohexanone to form an intermediate.
4. Heat the reaction mixture to decarboxylate the intermediate, effectively removing one of the carboxyl groups from the malonic acid component.
5. Cool the mixture and perform an acid-base workup to isolate the crude 2-Cyclohexylideneacetic acid.
6. Purify the crude product by recrystallization or column chromatography to obtain the final compound with high purity.

This route efficiently assembles the target molecule using readily available reagents and simple synthetic steps, while also being amenable to scaling up for larger batch production.