Methyl cyclohexanecarboxylate is an endogenously produced metabolite.

Physicochemical Properties

Molecular Formula	C8H14O2
Molecular Weight	142.20
Exact Mass	142.099
CAS #	4630-82-4
PubChem CID	20748
Appearance	Colorless to light yellow liquid
Density	1.0±0.1 g/cm3
Boiling Point	183.0±0.0 °C at 760 mmHg
Melting Point	183ºC
Flash Point	60.0±0.0 °C
Vapour Pressure	0.8±0.3 mmHg at 25°C
Index of Refraction	1.449
LogP	2.24
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Heavy Atom Count	10
Complexity	114
Defined Atom Stereocenter Count	0
SMILES	COC(=O)C1CCCCC1
InChi Key	ZQWPRMPSCMSAJU-UHFFFAOYSA-N
InChi Code	InChI=1S/C8H14O2/c1-10-8(9)7-5-3-2-4-6-7/h7H,2-6H2,1H3
Chemical Name	methyl cyclohexanecarboxylate
HS Tariff Code	2934.99.9001
Storage	Powder-20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month
Shipping Condition	Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)

Biological Activity

Targets	Human Endogenous Metabolite
Additional Infomation	Methyl cyclohexanecarboxylate is a methyl ester resulting from the formal condensation of the carboxy group of cyclohexanecarboxylic acid with methanol. It has a role as a human metabolite and a flavouring agent. It is a methyl ester and a volatile organic compound. It is functionally related to a cyclohexanecarboxylic acid.

Solubility Data

Solubility (In Vitro)

DMSO: 100 mg/mL (703.23 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (17.58 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 to the above solution and mix evenly; then add 450 μL normal saline to adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: ≥ 2.5 mg/mL (17.58 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly. Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution. Solubility in Formulation 3: ≥ 2.5 mg/mL (17.58 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 900 μL of corn oil and mix evenly.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	7.0323 mL	35.1617 mL	70.3235 mL
	5 mM	1.4065 mL	7.0323 mL	14.0647 mL
	10 mM	0.7032 mL	3.5162 mL	7.0323 mL

*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.