(E)-1,5-OCTADIEN-3-ONE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Chemical Names: | (E)-1,5-OCTADIEN-3-ONE |
| CAS number: | 65213-86-7 |
| JECFA number: | 1848 |
| FEMA number: | 4405 |
| 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: | N |
| Report: | RS 952-JECFA 69/96 |
| Tox Monograph: | FAS 60-JECFA 69/623 |
| Specification: | FAO JECFA Monographs 5/100 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 182502 |
| IUPAC Name | octa-1,5-dien-3-one |
| InChI | InChI=1S/C8H12O/c1-3-5-6-7-8(9)4-2/h4-6H,2-3,7H2,1H3 |
| InChI Key | VWYBQOFZVSNDAW-UHFFFAOYSA-N |
| Canonical SMILES | CCC=CCC(=O)C=C |
| Molecular Formula | C8H12O |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 124.183 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 4 |
| Complexity | 123.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c 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 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 C A 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 E g A A A A A A Q A A A A A A g A A I A I 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 A A A A A A A A A = = |
| Topological Polar Surface Area | 17.1 |
| Monoisotopic Mass | 124.089 |
| Exact Mass | 124.089 |
| XLogP3 | None |
| XLogP3-AA | 1.9 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 1 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9827 |
| Human Intestinal Absorption | HIA+ | 0.9942 |
| Caco-2 Permeability | Caco2+ | 0.7710 |
| P-glycoprotein Substrate | Non-substrate | 0.7091 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7145 |
| Non-inhibitor | 0.9180 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9096 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.3862 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8416 |
| CYP450 2D6 Substrate | Non-substrate | 0.9025 |
| CYP450 3A4 Substrate | Non-substrate | 0.7159 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5000 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9025 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9595 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8607 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9506 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7194 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8422 |
| Non-inhibitor | 0.9100 | |
| AMES Toxicity | AMES toxic | 0.6597 |
| Carcinogens | Carcinogens | 0.7211 |
| Fish Toxicity | High FHMT | 0.8266 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8211 |
| Honey Bee Toxicity | High HBT | 0.7944 |
| Biodegradation | Ready biodegradable | 0.5246 |
| Acute Oral Toxicity | III | 0.5189 |
| Carcinogenicity (Three-class) | Non-required | 0.5912 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.9932 | LogS |
| Caco-2 Permeability | 1.3315 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2858 | LD50, mol/kg |
| Fish Toxicity | 1.6288 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.4718 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Alpha,beta-unsaturated carbonyl compounds - Alpha,beta-unsaturated ketones |
| Direct Parent | Enones |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Enone - Acryloyl-group - Ketone - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as enones. These are compounds containing the enone functional group, with the structure RC(=O)CR'. |
From ClassyFire