MIXTURE OF METHYL CYCLOHEXADIENE and METHYLENE CYCLOHEXENE
Relevant Data
Food Additives Approved in the United States
General Information
| Synonyms: | Cyclohexadiene, methyl- |
| Chemical Names: | 2-methylcyclohexa-1,3-diene and 3-methylidenecyclohexene |
| CAS number: | 1888-90-0 |
| JECFA number: | 2197 |
| FEMA number: | 4311 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2014 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Meeting: | 79 |
| Specs Code: | N |
| Report: | TRS 990-JECFA 79/62 |
| Tox Monograph: | FAS 70-JECFA 79/169 |
| Specification: | FAO JECFA Monographs 16/70 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 219357 |
| IUPAC Name | 3-methylidenecyclohexene |
| InChI | InChI=1S/C7H10/c1-7-5-3-2-4-6-7/h3,5H,1-2,4,6H2 |
| InChI Key | XVKFDCVTYBMNRZ-UHFFFAOYSA-N |
| Canonical SMILES | C=C1CCCC=C1 |
| Molecular Formula | C7H10 |
| Wikipedia | 3-methylenecyclohexene |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 94.157 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 0 |
| Complexity | 98.6 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g 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 g A A A A A A A A A A A A A A A A G A A A A A A A D A C A A A A A A A A A A A C A A i B C A A A A A A A g A A A I C A A A A A g I A A I A A Q A A A A A A g A A I g A 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 A A A A A A A A A = = |
| Topological Polar Surface Area | 0.0 |
| Monoisotopic Mass | 94.078 |
| Exact Mass | 94.078 |
| XLogP3 | None |
| XLogP3-AA | 2.3 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| 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+ | 0.8870 |
| Human Intestinal Absorption | HIA+ | 0.9785 |
| Caco-2 Permeability | Caco2+ | 0.7711 |
| P-glycoprotein Substrate | Non-substrate | 0.7971 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8720 |
| Non-inhibitor | 0.9454 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7430 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4732 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8910 |
| CYP450 2D6 Substrate | Non-substrate | 0.8700 |
| CYP450 3A4 Substrate | Non-substrate | 0.7364 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8197 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9447 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9435 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9101 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9403 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5995 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7288 |
| Non-inhibitor | 0.9651 | |
| AMES Toxicity | Non AMES toxic | 0.8896 |
| Carcinogens | Non-carcinogens | 0.6618 |
| Fish Toxicity | High FHMT | 0.9052 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8326 |
| Honey Bee Toxicity | High HBT | 0.8487 |
| Biodegradation | Ready biodegradable | 0.6778 |
| Acute Oral Toxicity | III | 0.7662 |
| Carcinogenicity (Three-class) | Warning | 0.5473 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.9128 | LogS |
| Caco-2 Permeability | 1.9133 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8933 | LD50, mol/kg |
| Fish Toxicity | -0.2703 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.0586 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Hydrocarbons |
| Class | Unsaturated hydrocarbons |
| Subclass | Branched unsaturated hydrocarbons |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Branched unsaturated hydrocarbons |
| Alternative Parents | |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Substituents | Branched unsaturated hydrocarbon - Cycloalkene - Cyclic olefin - Unsaturated aliphatic hydrocarbon - Olefin - Aliphatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch. |
From ClassyFire