Undec-10-enal
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Undec-10-enal |
| CAS number | 112-45-8 |
| COE number | 122 |
| JECFA number | 330 |
| Flavouring type | substances |
| FL No. | 05.035 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 8187 |
| IUPAC Name | undec-10-enal |
| InChI | InChI=1S/C11H20O/c1-2-3-4-5-6-7-8-9-10-11-12/h2,11H,1,3-10H2 |
| InChI Key | OFHHDSQXFXLTKC-UHFFFAOYSA-N |
| Canonical SMILES | C=CCCCCCCCCC=O |
| Molecular Formula | C11H20O |
| Wikipedia | 10-undecenal |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 168.28 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 9 |
| Complexity | 108.0 |
| 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 C g g A I A A A A A A A C I A C h S g A A A A A A g A A A I A A E A A A g A A B I A A Q A A A A A A g A A A A A E I i I C 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 | 168.151 |
| Exact Mass | 168.151 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| 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+ | 0.9753 |
| Human Intestinal Absorption | HIA+ | 0.9680 |
| Caco-2 Permeability | Caco2+ | 0.7832 |
| P-glycoprotein Substrate | Non-substrate | 0.8043 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8720 |
| Non-inhibitor | 0.8476 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8537 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.6052 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8537 |
| CYP450 2D6 Substrate | Non-substrate | 0.8773 |
| CYP450 3A4 Substrate | Non-substrate | 0.7659 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5807 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8837 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9722 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9130 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9566 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8113 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.6720 |
| Non-inhibitor | 0.9611 | |
| AMES Toxicity | AMES toxic | 0.7666 |
| Carcinogens | Carcinogens | 0.5086 |
| Fish Toxicity | High FHMT | 0.9627 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9873 |
| Honey Bee Toxicity | High HBT | 0.7924 |
| Biodegradation | Not ready biodegradable | 0.6504 |
| Acute Oral Toxicity | III | 0.8421 |
| Carcinogenicity (Three-class) | Non-required | 0.6693 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.0903 | LogS |
| Caco-2 Permeability | 1.4280 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6878 | LD50, mol/kg |
| Fish Toxicity | -0.6993 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.0129 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Aldehydes |
| Direct Parent | Medium-chain aldehydes |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Medium-chain aldehyde - Alpha-hydrogen aldehyde - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms. |
From ClassyFire