3-Methylcyclohexanone
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 3-Methylcyclohexanone |
| CAS number | 591-24-2 |
| JECFA number | 1103 |
| Flavouring type | substances |
| FL No. | 07.180 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 11567 |
| IUPAC Name | 3-methylcyclohexan-1-one |
| InChI | InChI=1S/C7H12O/c1-6-3-2-4-7(8)5-6/h6H,2-5H2,1H3 |
| InChI Key | UJBOOUHRTQVGRU-UHFFFAOYSA-N |
| Canonical SMILES | CC1CCCC(=O)C1 |
| Molecular Formula | C7H12O |
| Wikipedia | 3-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 | 96.6 |
| 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 | 1 |
| 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+ | 0.9731 |
| Human Intestinal Absorption | HIA+ | 0.9969 |
| Caco-2 Permeability | Caco2+ | 0.8715 |
| P-glycoprotein Substrate | Non-substrate | 0.6606 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8844 |
| Non-inhibitor | 0.9706 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7610 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6271 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7922 |
| CYP450 2D6 Substrate | Non-substrate | 0.8210 |
| CYP450 3A4 Substrate | Non-substrate | 0.5959 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7487 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9269 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9658 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9628 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9800 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9690 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7594 |
| Non-inhibitor | 0.8475 | |
| AMES Toxicity | Non AMES toxic | 0.9069 |
| Carcinogens | Non-carcinogens | 0.8547 |
| Fish Toxicity | High FHMT | 0.6665 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.7477 |
| Honey Bee Toxicity | High HBT | 0.7163 |
| Biodegradation | Ready biodegradable | 0.6244 |
| Acute Oral Toxicity | III | 0.8666 |
| Carcinogenicity (Three-class) | Non-required | 0.7020 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.4253 | LogS |
| Caco-2 Permeability | 1.7539 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8527 | LD50, mol/kg |
| Fish Toxicity | 1.7198 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.3784 | 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