beta-Isomethyl ionone
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | beta-Isomethyl ionone |
| CAS number | 79-89-0 |
| COE number | 650 |
| Flavouring type | substances |
| FL No. | 07.041 |
| 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 | 5356788 |
| IUPAC Name | (Z)-3-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one |
| InChI | InChI=1S/C14H22O/c1-10-7-6-8-14(4,5)13(10)9-11(2)12(3)15/h9H,6-8H2,1-5H3/b11-9- |
| InChI Key | NSSHGPBKKVJJMM-LUAWRHEFSA-N |
| Canonical SMILES | CC1=C(C(CCC1)(C)C)C=C(C)C(=O)C |
| Molecular Formula | C14H22O |
| Wikipedia | (Z)-isomethyl-β-ionone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 206.329 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| Complexity | 329.0 |
| 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 A C A E A A E g I A A I A A Q A A A A A A g A A I g Y M A g M 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 | 206.167 |
| Exact Mass | 206.167 |
| XLogP3 | None |
| XLogP3-AA | 3.3 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| 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+ | 0.9667 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7833 |
| P-glycoprotein Substrate | Non-substrate | 0.5587 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5853 |
| Non-inhibitor | 0.5401 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7848 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4058 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8506 |
| CYP450 2D6 Substrate | Non-substrate | 0.8609 |
| CYP450 3A4 Substrate | Substrate | 0.6196 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7697 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8616 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9513 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8316 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9491 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6895 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8862 |
| Non-inhibitor | 0.8869 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Non-carcinogens | 0.6926 |
| Fish Toxicity | High FHMT | 0.8766 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8403 |
| Honey Bee Toxicity | High HBT | 0.8298 |
| Biodegradation | Ready biodegradable | 0.6605 |
| Acute Oral Toxicity | III | 0.7883 |
| Carcinogenicity (Three-class) | Non-required | 0.5366 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.2407 | LogS |
| Caco-2 Permeability | 1.9848 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6532 | LD50, mol/kg |
| Fish Toxicity | 0.5815 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1648 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Prenol lipids |
| Subclass | Sesquiterpenoids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Sesquiterpenoids |
| Alternative Parents | |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Substituents | Cyclofarsesane sesquiterpenoid - Megastigmane sesquiterpenoid - Sesquiterpenoid - Ionone derivative - Alpha-branched alpha,beta-unsaturated-ketone - Alpha,beta-unsaturated ketone - Enone - Acryloyl-group - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. |
From ClassyFire