Dec-3-en-2-one
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Dec-3-en-2-one |
| CAS number | 10519-33-2 |
| COE number | 11751 |
| JECFA number | 1130 |
| Flavouring type | substances |
| FL No. | 07.121 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5363233 |
| IUPAC Name | (E)-dec-3-en-2-one |
| InChI | InChI=1S/C10H18O/c1-3-4-5-6-7-8-9-10(2)11/h8-9H,3-7H2,1-2H3/b9-8+ |
| InChI Key | JRPDANVNRUIUAB-CMDGGOBGSA-N |
| Canonical SMILES | CCCCCCC=CC(=O)C |
| Molecular Formula | C10H18O |
| Wikipedia | (3E)-3-decen-2-one |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 154.253 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 6 |
| Complexity | 125.0 |
| 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 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 A A A A = = |
| Topological Polar Surface Area | 17.1 |
| Monoisotopic Mass | 154.136 |
| Exact Mass | 154.136 |
| XLogP3 | None |
| XLogP3-AA | 3.4 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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+ | 0.9871 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.8779 |
| P-glycoprotein Substrate | Non-substrate | 0.6326 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7901 |
| Inhibitor | 0.5797 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8723 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.4105 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8330 |
| CYP450 2D6 Substrate | Non-substrate | 0.8433 |
| CYP450 3A4 Substrate | Non-substrate | 0.6597 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7214 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9346 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9502 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9499 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9869 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7092 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7894 |
| Non-inhibitor | 0.8351 | |
| AMES Toxicity | Non AMES toxic | 0.9707 |
| Carcinogens | Carcinogens | 0.6101 |
| Fish Toxicity | High FHMT | 0.9442 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9976 |
| Honey Bee Toxicity | High HBT | 0.7762 |
| Biodegradation | Ready biodegradable | 0.7915 |
| Acute Oral Toxicity | III | 0.7212 |
| Carcinogenicity (Three-class) | Non-required | 0.6868 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.7437 | LogS |
| Caco-2 Permeability | 1.4047 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5290 | LD50, mol/kg |
| Fish Toxicity | -0.0624 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.6538 | 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