Dihydro-alpha-ionone
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Dihydro-alpha-ionone |
| CAS number | 31499-72-6 |
| COE number | 11059 |
| JECFA number | 393 |
| Flavouring type | substances |
| FL No. | 07.132 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | JECFA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 35821 |
| IUPAC Name | 4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-one |
| InChI | InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6,12H,5,7-9H2,1-4H3 |
| InChI Key | JHJCHCSUEGPIGE-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CCCC(C1CCC(=O)C)(C)C |
| Molecular Formula | C13H22O |
| Wikipedia | dihydro-α-ionone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 194.318 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 3 |
| Complexity | 248.0 |
| 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 q B S A A A A A A A g A A A A C A E A A A g A A B I A A Q A A A A A A g A A I A A M I i M C 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 | 194.167 |
| Exact Mass | 194.167 |
| XLogP3 | None |
| XLogP3-AA | 2.8 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| 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+ | 0.9740 |
| Human Intestinal Absorption | HIA+ | 0.9958 |
| Caco-2 Permeability | Caco2+ | 0.7885 |
| P-glycoprotein Substrate | Substrate | 0.5133 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5626 |
| Inhibitor | 0.5769 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7793 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5317 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8560 |
| CYP450 2D6 Substrate | Non-substrate | 0.8647 |
| CYP450 3A4 Substrate | Substrate | 0.6309 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7031 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8896 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9582 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8859 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8900 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6727 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7450 |
| Non-inhibitor | 0.8149 | |
| AMES Toxicity | Non AMES toxic | 0.9140 |
| Carcinogens | Non-carcinogens | 0.6931 |
| Fish Toxicity | High FHMT | 0.9313 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9951 |
| Honey Bee Toxicity | High HBT | 0.8158 |
| Biodegradation | Not ready biodegradable | 0.6454 |
| Acute Oral Toxicity | III | 0.6904 |
| Carcinogenicity (Three-class) | Non-required | 0.5440 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.0945 | LogS |
| Caco-2 Permeability | 1.7233 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7961 | LD50, mol/kg |
| Fish Toxicity | 0.1527 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.0495 | 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 | Megastigmane sesquiterpenoid - Sesquiterpenoid - 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