(E)-2-(2-OCTENYL)CYCLOPENTANONE
Relevant Data
Food Additives Approved in the United States
General Information
| Chemical Names: | (E)-2-OCT-2-ENYLCYCLOPENTANONE |
| CAS number: | 65737-52-2 |
| JECFA number: | 1116 |
| FEMA number: | 3889 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2002 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 913-JECFA 59/95 |
| Tox Monograph: | FAS 50-JECFA 59/331 |
| Specification: | COMPENDIUM ADDENDUM 10/FNP 52 Add.10/72 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5367848 |
| IUPAC Name | 2-[(E)-oct-2-enyl]cyclopentan-1-one |
| InChI | InChI=1S/C13H22O/c1-2-3-4-5-6-7-9-12-10-8-11-13(12)14/h6-7,12H,2-5,8-11H2,1H3/b7-6+ |
| InChI Key | QHEUOYOHVATZEB-VOTSOKGWSA-N |
| Canonical SMILES | CCCCCC=CCC1CCCC1=O |
| Molecular Formula | C13H22O |
| Wikipedia | (E)-2-(2-octenyl)cyclopentanone |
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 | 6 |
| Complexity | 193.0 |
| 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 Y A A A A A A 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 Q S A g A A C A A A A A A C I A K B S A A A A A A A g A A A I 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 A C O 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 | 194.167 |
| Exact Mass | 194.167 |
| XLogP3 | None |
| XLogP3-AA | 3.8 |
| 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 | 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+ | 0.9866 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.8347 |
| P-glycoprotein Substrate | Non-substrate | 0.6403 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6292 |
| Non-inhibitor | 0.8729 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8099 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4050 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8072 |
| CYP450 2D6 Substrate | Non-substrate | 0.8444 |
| CYP450 3A4 Substrate | Non-substrate | 0.5596 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5283 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9150 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9347 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8716 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9751 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8061 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.6521 |
| Non-inhibitor | 0.8353 | |
| AMES Toxicity | Non AMES toxic | 0.9208 |
| Carcinogens | Non-carcinogens | 0.7900 |
| Fish Toxicity | High FHMT | 0.9471 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9912 |
| Honey Bee Toxicity | High HBT | 0.7735 |
| Biodegradation | Not ready biodegradable | 0.6184 |
| Acute Oral Toxicity | III | 0.7979 |
| Carcinogenicity (Three-class) | Non-required | 0.6571 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.7026 | LogS |
| Caco-2 Permeability | 1.4612 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6093 | LD50, mol/kg |
| Fish Toxicity | 0.4328 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.3313 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Ketones |
| Direct Parent | Cyclic ketones |
| Alternative Parents | |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Substituents | Cyclic ketone - Organic oxide - Hydrocarbon derivative - Aliphatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety. |
From ClassyFire