4-METHYLCYCLOHEXANONE
Relevant Data
Food Additives Approved in the United States
General Information
| Chemical Names: | 4-METHYLCYCLOHEXANONE |
| CAS number: | 589-92-4 |
| JECFA number: | 1104 |
| FEMA number: | 3948 |
| 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 59/95 |
| Tox Monograph: | FAS 50-JECFA 59/331 |
| Specification: | COMPENDIUM ADDENDUM 10/FNP 52 Add.10/70 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 11525 |
| IUPAC Name | 4-methylcyclohexan-1-one |
| InChI | InChI=1S/C7H12O/c1-6-2-4-7(8)5-3-6/h6H,2-5H2,1H3 |
| InChI Key | VGVHNLRUAMRIEW-UHFFFAOYSA-N |
| Canonical SMILES | CC1CCC(=O)CC1 |
| Molecular Formula | C7H12O |
| Wikipedia | 4-methylcyclohexanone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 112.172 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 86.6 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g I 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 S A g A A C A A A A A A A I A I A Q A 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 A A A A A A A E I i A A 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 | 17.1 |
| Monoisotopic Mass | 112.089 |
| Exact Mass | 112.089 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| 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
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9673 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.8690 |
| P-glycoprotein Substrate | Non-substrate | 0.6622 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9093 |
| Non-inhibitor | 0.9776 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7728 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6475 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7826 |
| CYP450 2D6 Substrate | Non-substrate | 0.8282 |
| CYP450 3A4 Substrate | Non-substrate | 0.6293 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7409 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9189 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9670 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9553 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9786 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9698 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7515 |
| Non-inhibitor | 0.9147 | |
| AMES Toxicity | Non AMES toxic | 0.8866 |
| Carcinogens | Non-carcinogens | 0.8514 |
| Fish Toxicity | High FHMT | 0.7587 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.7432 |
| Honey Bee Toxicity | High HBT | 0.7416 |
| Biodegradation | Ready biodegradable | 0.6051 |
| Acute Oral Toxicity | III | 0.9095 |
| Carcinogenicity (Three-class) | Non-required | 0.7226 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.3123 | LogS |
| Caco-2 Permeability | 1.8271 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0673 | LD50, mol/kg |
| Fish Toxicity | 1.8253 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.8896 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Ketones |
| Direct Parent | Cyclic ketones |
| Alternative Parents | |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Substituents | Cyclic ketone - Organic oxide - Hydrocarbon derivative - Aliphatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety. |
From ClassyFire