Tetramethyl ethylcyclohexenone (mixture of isomers)
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Tetramethyl ethylcyclohexenone (mixture of isomers) |
| CAS number | 17369-60-7 |
| COE number | 168 |
| JECFA number | 1111 |
| Flavouring type | substances |
| FL No. | 07.035 |
| 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 | 86558 |
| IUPAC Name | 5-ethyl-2,3,4,5-tetramethylcyclohex-2-en-1-one |
| InChI | InChI=1S/C12H20O/c1-6-12(5)7-11(13)9(3)8(2)10(12)4/h10H,6-7H2,1-5H3 |
| InChI Key | WVMYETLAAOQTLM-UHFFFAOYSA-N |
| Canonical SMILES | CCC1(CC(=O)C(=C(C1C)C)C)C |
| Molecular Formula | C12H20O |
| Wikipedia | 5-ethyl-2,3,4,5-tetramethyl-2-cyclohexenone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 180.291 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Complexity | 262.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w 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 g 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 w S A g A A C A A A A A A C I A o B Q A A A A A A A g A A A A C A E A A E g A A B I A A A A A A A A A g A A I A Q M I i M A P 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 A A = = |
| Topological Polar Surface Area | 17.1 |
| Monoisotopic Mass | 180.151 |
| Exact Mass | 180.151 |
| XLogP3 | None |
| XLogP3-AA | 2.9 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| 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+ | 0.9628 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7916 |
| P-glycoprotein Substrate | Non-substrate | 0.5226 |
| P-glycoprotein Inhibitor | Inhibitor | 0.6326 |
| Non-inhibitor | 0.9052 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8617 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4551 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8505 |
| CYP450 2D6 Substrate | Non-substrate | 0.8520 |
| CYP450 3A4 Substrate | Substrate | 0.5757 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7126 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8950 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9070 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7694 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8128 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6339 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9026 |
| Non-inhibitor | 0.8920 | |
| AMES Toxicity | Non AMES toxic | 0.9040 |
| Carcinogens | Non-carcinogens | 0.6855 |
| Fish Toxicity | High FHMT | 0.6243 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9883 |
| Honey Bee Toxicity | High HBT | 0.8741 |
| Biodegradation | Not ready biodegradable | 0.8521 |
| Acute Oral Toxicity | III | 0.6909 |
| Carcinogenicity (Three-class) | Non-required | 0.4871 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.1195 | LogS |
| Caco-2 Permeability | 1.8369 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1524 | LD50, mol/kg |
| Fish Toxicity | 1.2336 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2646 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Ketones - Cyclic ketones |
| Direct Parent | Cyclohexenones |
| Alternative Parents | |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Substituents | Cyclohexenone - Organic oxide - Hydrocarbon derivative - Aliphatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as cyclohexenones. These are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. |
From ClassyFire