2-Methyloct-2-enal
Relevant Data
Food Additives Approved by WHO:
General Information
| Chemical name | 2-Methyloct-2-enal |
| CAS number | 49576-57-0 |
| COE number | 10363 |
| JECFA number | 1217 |
| Flavouring type | substances |
| FL No. | 05.126 |
| 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 | 5362580 |
| IUPAC Name | (E)-2-methyloct-2-enal |
| InChI | InChI=1S/C9H16O/c1-3-4-5-6-7-9(2)8-10/h7-8H,3-6H2,1-2H3/b9-7+ |
| InChI Key | IHZRGRBFNMNNFV-VQHVLOKHSA-N |
| Canonical SMILES | CCCCCC=C(C)C=O |
| Molecular Formula | C9H16O |
| Wikipedia | (2E)-2-methyl-2-octenal |
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 D A C g g A I C A A A A A A C I A i h S g A A A A A A g A A A A C A E 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 | 3.0 |
| 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+ | 0.9700 |
| Human Intestinal Absorption | HIA+ | 0.9962 |
| Caco-2 Permeability | Caco2+ | 0.8212 |
| P-glycoprotein Substrate | Non-substrate | 0.5431 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7791 |
| Non-inhibitor | 0.7772 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8849 |
| Distribution | ||
| Subcellular localization | Nucleus | 0.3124 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8526 |
| CYP450 2D6 Substrate | Non-substrate | 0.8619 |
| CYP450 3A4 Substrate | Non-substrate | 0.6267 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5309 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9341 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9395 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9341 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9795 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6128 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8242 |
| Non-inhibitor | 0.8805 | |
| AMES Toxicity | Non AMES toxic | 0.9175 |
| Carcinogens | Carcinogens | 0.5866 |
| Fish Toxicity | High FHMT | 0.8970 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9956 |
| Honey Bee Toxicity | High HBT | 0.8052 |
| Biodegradation | Ready biodegradable | 0.9041 |
| Acute Oral Toxicity | III | 0.7482 |
| Carcinogenicity (Three-class) | Non-required | 0.5539 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.8148 | LogS |
| Caco-2 Permeability | 1.5683 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5659 | LD50, mol/kg |
| Fish Toxicity | 0.2998 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2194 | pIGC50, ug/L |
From admetSAR