3-NONEN-2-ONE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | METHYL HEPTENYL KETONE |
| Chemical Names: | NON-3-EN-2-ONE |
| CAS number: | 14309-57-0 |
| COE number: | 11163 |
| JECFA number: | 1136 |
| FEMA number: | 3955 |
| 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 59/102 |
| Tox Monograph: | FAS 50-JECFA 59/371 |
| Specification: | COMPENDIUM ADDENDUM 10/FNP 52 Add.10/76 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5317045 |
| IUPAC Name | (E)-non-3-en-2-one |
| InChI | InChI=1S/C9H16O/c1-3-4-5-6-7-8-9(2)10/h7-8H,3-6H2,1-2H3/b8-7+ |
| InChI Key | HDKLIZDXVUCLHQ-BQYQJAHWSA-N |
| Canonical SMILES | CCCCCC=CC(=O)C |
| Molecular Formula | C9H16O |
| Wikipedia | (3E)-3-nonen-2-one |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 140.226 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 5 |
| Complexity | 114.0 |
| 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 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 A A A E g A A A I A A Q A A A A A A g A A I A Y 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 A A A A A A A A A = = |
| Topological Polar Surface Area | 17.1 |
| Monoisotopic Mass | 140.12 |
| Exact Mass | 140.12 |
| XLogP3 | None |
| XLogP3-AA | 2.8 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| 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+ | 0.9901 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.8776 |
| P-glycoprotein Substrate | Non-substrate | 0.6116 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8076 |
| Non-inhibitor | 0.6308 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8877 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.3533 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8201 |
| CYP450 2D6 Substrate | Non-substrate | 0.8446 |
| CYP450 3A4 Substrate | Non-substrate | 0.6524 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7224 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9359 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9451 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9359 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9858 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6726 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8476 |
| Non-inhibitor | 0.8521 | |
| AMES Toxicity | Non AMES toxic | 0.9508 |
| Carcinogens | Carcinogens | 0.6283 |
| Fish Toxicity | High FHMT | 0.8632 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9809 |
| Honey Bee Toxicity | High HBT | 0.7764 |
| Biodegradation | Ready biodegradable | 0.8031 |
| Acute Oral Toxicity | III | 0.6650 |
| Carcinogenicity (Three-class) | Non-required | 0.6448 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.6237 | LogS |
| Caco-2 Permeability | 1.5545 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6980 | LD50, mol/kg |
| Fish Toxicity | 1.0443 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.1084 | 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