METHYL CYCLOHEXANECARBOXYLATE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | CYCLOHEXANECARBOXYLIC ACID, METHYL ESTER |
| Chemical Names: | METHYL CYCLOHEXANECARBOXYLATE |
| CAS number: | 4630-82-4 |
| COE number: | 11920 |
| JECFA number: | 962 |
| FEMA number: | 3568 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2002 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 913-JECFA 59/41 |
| Tox Monograph: | FAS 50-JECFA 59/173 |
| Specification: | COMPENDIUM ADDENDUM 10/FNP 52 Add.10/48 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 20748 |
| IUPAC Name | methyl cyclohexanecarboxylate |
| InChI | InChI=1S/C8H14O2/c1-10-8(9)7-5-3-2-4-6-7/h7H,2-6H2,1H3 |
| InChI Key | ZQWPRMPSCMSAJU-UHFFFAOYSA-N |
| Canonical SMILES | COC(=O)C1CCCCC1 |
| Molecular Formula | C8H14O2 |
| Wikipedia | methyl cyclohexanecarboxylate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 142.198 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 114.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w M A A A A A A A A A A A A A A A A A A A A A A A A A A w A A A A A A A A A A A A A A A A G g A A A A A A D Q C A g A I C C A A A B A A I A A C Q C A A A A A A A A A A A A A E A A A A A A B I A A A A A A A A E A A A A A A G I y C C O A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 26.3 |
| Monoisotopic Mass | 142.099 |
| Exact Mass | 142.099 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9687 |
| Human Intestinal Absorption | HIA+ | 0.9874 |
| Caco-2 Permeability | Caco2+ | 0.7583 |
| P-glycoprotein Substrate | Non-substrate | 0.7831 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9554 |
| Non-inhibitor | 0.8457 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8143 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6050 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8239 |
| CYP450 2D6 Substrate | Non-substrate | 0.9096 |
| CYP450 3A4 Substrate | Non-substrate | 0.6967 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8180 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9496 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9704 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9530 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9827 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9337 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8804 |
| Non-inhibitor | 0.9442 | |
| AMES Toxicity | Non AMES toxic | 0.9516 |
| Carcinogens | Non-carcinogens | 0.7762 |
| Fish Toxicity | High FHMT | 0.6526 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7010 |
| Honey Bee Toxicity | High HBT | 0.7561 |
| Biodegradation | Ready biodegradable | 0.7971 |
| Acute Oral Toxicity | III | 0.8158 |
| Carcinogenicity (Three-class) | Non-required | 0.6121 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.1037 | LogS |
| Caco-2 Permeability | 1.5603 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5956 | LD50, mol/kg |
| Fish Toxicity | 1.9439 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.0765 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Carboxylic acid derivatives |
| Intermediate Tree Nodes | Carboxylic acid esters |
| Direct Parent | Methyl esters |
| Alternative Parents | |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Substituents | Methyl ester - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as methyl esters. These are organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group. |
From ClassyFire