beta-IONYL ACETATE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Chemical Names: | 4-(2,2,6-TRIMETHYLCYCLOHEX-1-ENYL)BUT-3-EN-2-YL ACETATE |
| CAS number: | 22030-19-9 |
| COE number: | 10702 |
| JECFA number: | 1409 |
| FEMA number: | 3844 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2008 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Meeting: | 69 |
| Specs Code: | S |
| Report: | RS 952-JECFA 69/151 |
| Tox Monograph: | FAS 60-JECFA 69/629 |
| Specification: | FAO JECFA Monographs 5/136 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5797328 |
| IUPAC Name | [(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl] acetate |
| InChI | InChI=1S/C15H24O2/c1-11-7-6-10-15(4,5)14(11)9-8-12(2)17-13(3)16/h8-9,12H,6-7,10H2,1-5H3/b9-8+ |
| InChI Key | WODKSVNXBYBTQC-CMDGGOBGSA-N |
| Canonical SMILES | CC1=C(C(CCC1)(C)C)C=CC(C)OC(=O)C |
| Molecular Formula | C15H24O2 |
| Wikipedia | (E)-β-ionyl acetate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 236.355 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Complexity | 348.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w 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 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 h S g g A I C C A A A B A C I A i D S C A A A A A A g A A A I C A A A A A g I B A I A I Q A C E A A A g A A I o A 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 | 26.3 |
| Monoisotopic Mass | 236.178 |
| Exact Mass | 236.178 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.9440 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7492 |
| P-glycoprotein Substrate | Non-substrate | 0.5960 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5717 |
| Inhibitor | 0.5770 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8160 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6827 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8624 |
| CYP450 2D6 Substrate | Non-substrate | 0.8977 |
| CYP450 3A4 Substrate | Substrate | 0.6563 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8019 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8415 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9332 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6269 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9174 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7016 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9337 |
| Non-inhibitor | 0.9204 | |
| AMES Toxicity | Non AMES toxic | 0.9401 |
| Carcinogens | Non-carcinogens | 0.6629 |
| Fish Toxicity | High FHMT | 0.9214 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8905 |
| Honey Bee Toxicity | High HBT | 0.8844 |
| Biodegradation | Ready biodegradable | 0.7889 |
| Acute Oral Toxicity | III | 0.8247 |
| Carcinogenicity (Three-class) | Non-required | 0.5108 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.4849 | LogS |
| Caco-2 Permeability | 1.6740 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7173 | LD50, mol/kg |
| Fish Toxicity | 0.5741 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6242 | 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 - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - 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