4-(2-BUTENYLIDENE)-3,5,5-TRIMETHYLCYCLOHEX-2-EN-1-ONE (MIXTURE OF ISOMERS)
Relevant Data
Food Additives Approved in the United States
General Information
| CAS number: | 13215-88-8 |
| JECFA number: | 2057 |
| FEMA number: | 4663 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2010 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Specs Code: | N |
| Report: | TRS 960-JECFA 73 |
| Tox Monograph: | FAS 64-JECFA 73 |
| Specification: | Compendium of FAO food additive specifications |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 18645216 |
| IUPAC Name | (4E)-4-[(E)-but-2-enylidene]-3,5,5-trimethylcyclohex-2-en-1-one |
| InChI | InChI=1S/C13H18O/c1-5-6-7-12-10(2)8-11(14)9-13(12,3)4/h5-8H,9H2,1-4H3/b6-5+,12-7- |
| InChI Key | CBQXHTWJSZXYSK-DFTQQVSXSA-N |
| Canonical SMILES | CC=CC=C1C(=CC(=O)CC1(C)C)C |
| Molecular Formula | C13H18O |
| Wikipedia | megastigmatrienone d |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 190.286 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Complexity | 327.0 |
| 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 g S A g A A C A A A A A A C I A q B S A A A A A A A g A A A I C A E A A E g I A B I A A Q A A A A A A g A A I g Q M I i A A P 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 | 190.136 |
| Exact Mass | 190.136 |
| XLogP3 | None |
| XLogP3-AA | 2.6 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 2 |
| 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+ | 0.9374 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7994 |
| P-glycoprotein Substrate | Non-substrate | 0.6095 |
| P-glycoprotein Inhibitor | Inhibitor | 0.6225 |
| Non-inhibitor | 0.9573 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8720 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5979 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8459 |
| CYP450 2D6 Substrate | Non-substrate | 0.8454 |
| CYP450 3A4 Substrate | Substrate | 0.6291 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7784 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8702 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9364 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7170 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8417 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7712 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9368 |
| Non-inhibitor | 0.9217 | |
| AMES Toxicity | Non AMES toxic | 0.9226 |
| Carcinogens | Non-carcinogens | 0.7168 |
| Fish Toxicity | Low FHMT | 0.5379 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6765 |
| Honey Bee Toxicity | High HBT | 0.8742 |
| Biodegradation | Not ready biodegradable | 0.7728 |
| Acute Oral Toxicity | III | 0.7239 |
| Carcinogenicity (Three-class) | Warning | 0.4996 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.5671 | LogS |
| Caco-2 Permeability | 2.0080 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1539 | LD50, mol/kg |
| Fish Toxicity | 1.5330 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1720 | 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