3-METHYL-2-BUTENAL
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 3-METHYL-2-BUTENAL |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 107-86-8 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61020 |
| IUPAC Name | 3-methylbut-2-enal |
| InChI | InChI=1S/C5H8O/c1-5(2)3-4-6/h3-4H,1-2H3 |
| InChI Key | SEPQTYODOKLVSB-UHFFFAOYSA-N |
| Canonical SMILES | CC(=CC=O)C |
| Molecular Formula | C5H8O |
| Wikipedia | senecialdehyde |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 84.118 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Complexity | 68.0 |
| 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 A A A A A C A A A A E A A A A A A A Q A A A A A A A A A A A Q 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 = = |
| Topological Polar Surface Area | 17.1 |
| Monoisotopic Mass | 84.058 |
| Exact Mass | 84.058 |
| XLogP3 | None |
| XLogP3-AA | 1.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 6 |
| 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
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9379 |
| Human Intestinal Absorption | HIA+ | 0.9964 |
| Caco-2 Permeability | Caco2+ | 0.7296 |
| P-glycoprotein Substrate | Non-substrate | 0.7232 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8657 |
| Non-inhibitor | 0.9746 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9161 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4269 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8414 |
| CYP450 2D6 Substrate | Non-substrate | 0.9239 |
| CYP450 3A4 Substrate | Non-substrate | 0.6509 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8638 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9057 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9374 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9043 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9699 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7707 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9470 |
| Non-inhibitor | 0.9668 | |
| AMES Toxicity | Non AMES toxic | 0.8934 |
| Carcinogens | Carcinogens | 0.7103 |
| Fish Toxicity | High FHMT | 0.7221 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8900 |
| Honey Bee Toxicity | High HBT | 0.8688 |
| Biodegradation | Ready biodegradable | 0.7828 |
| Acute Oral Toxicity | III | 0.7591 |
| Carcinogenicity (Three-class) | Non-required | 0.5973 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.5642 | LogS |
| Caco-2 Permeability | 1.6489 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7285 | LD50, mol/kg |
| Fish Toxicity | 0.6895 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.0373 | 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 - Short-chain aldehyde - 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