2-METHYL-2-PENTENAL
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 2-METHYL-2-PENTENAL |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 623-36-9 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5319754 |
| IUPAC Name | (E)-2-methylpent-2-enal |
| InChI | InChI=1S/C6H10O/c1-3-4-6(2)5-7/h4-5H,3H2,1-2H3/b6-4+ |
| InChI Key | IDEYZABHVQLHAF-GQCTYLIASA-N |
| Canonical SMILES | CCC=C(C)C=O |
| Molecular Formula | C6H10O |
| Wikipedia | (2E)-2-methyl-2-pentenal |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 98.145 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| Complexity | 82.2 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g 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 A A A Q A A A A A A A A A I A Y 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 | 98.073 |
| Exact Mass | 98.073 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| 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+ | 0.9438 |
| Human Intestinal Absorption | HIA+ | 0.9969 |
| Caco-2 Permeability | Caco2+ | 0.7760 |
| P-glycoprotein Substrate | Non-substrate | 0.6482 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8438 |
| Non-inhibitor | 0.9415 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9099 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4027 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8465 |
| CYP450 2D6 Substrate | Non-substrate | 0.9086 |
| CYP450 3A4 Substrate | Non-substrate | 0.6964 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7572 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9080 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9146 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8881 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9719 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6463 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9210 |
| Non-inhibitor | 0.9645 | |
| AMES Toxicity | Non AMES toxic | 0.6403 |
| Carcinogens | Carcinogens | 0.7383 |
| Fish Toxicity | High FHMT | 0.8314 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9928 |
| Honey Bee Toxicity | High HBT | 0.8691 |
| Biodegradation | Ready biodegradable | 0.7721 |
| Acute Oral Toxicity | III | 0.7932 |
| Carcinogenicity (Three-class) | Non-required | 0.6145 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.0497 | LogS |
| Caco-2 Permeability | 1.5694 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6109 | LD50, mol/kg |
| Fish Toxicity | 0.6911 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1033 | 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 aldehydes |
| Direct Parent | Enals |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Enal - Organic oxide - Hydrocarbon derivative - Aldehyde - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as enals. These are an alpha,beta-unsaturated aldehyde of general formula RC=C-CH=O in which the aldehydic C=O function is conjugated to a C=C triple bond at the alpha,beta position. |
From ClassyFire