CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Clear colorless liquid; [Sigma-Aldrich MSDS] |
|---|---|
| Boiling Point | 183.00 °C. @ 760.00 mm Hg |
| Solubility | Insoluble in water; miscible in fat |
| Density | 0.990-0.999 |
| Refractive Index | 1.439-1.447 |
| Kovats Retention Index | 1050 1005.17 1051 1056 |
| Chemical Classes | Other Classes -> Esters, Other |
SAFETY INFORMATION
| Signal word | Warning |
|---|---|
| Pictogram(s) |
 Flame Flammables GHS02 |
| GHS Hazard Statements |
H226:Flammable liquids |
| Precautionary Statement Codes |
P210:Keep away from heat/sparks/open flames/hot surfaces. — No smoking. P233:Keep container tightly closed. P240:Ground/bond container and receiving equipment. P280:Wear protective gloves/protective clothing/eye protection/face protection. P303+P361+P353:IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower. P370+P378:In case of fire: Use … for extinction. P403+P235:Store in a well-ventilated place. Keep cool. P501:Dispose of contents/container to..… |
COMPUTED DESCRIPTORS
| Molecular Weight | 142.20 g/mol |
|---|---|
| XLogP3 | 2.2 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Exact Mass | 142.099379685 g/mol |
| Monoisotopic Mass | 142.099379685 g/mol |
| Topological Polar Surface Area | 26.3 Ų |
| Heavy Atom Count | 10 |
| Formal Charge | 0 |
| Complexity | 114 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
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.