2-Butylbut-2-enal
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 2-Butylbut-2-enal |
| CAS number | 25409-08-9 |
| COE number | 10324 |
| JECFA number | 1214 |
| Flavouring type | substances |
| FL No. | 05.105 |
| 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 | 53424302 |
| IUPAC Name | 2-ethylidenehexanal |
| InChI | InChI=1S/C8H14O/c1-3-5-6-8(4-2)7-9/h4,7H,3,5-6H2,1-2H3 |
| InChI Key | RAPHJZMCZKGDSB-UHFFFAOYSA-N |
| Canonical SMILES | CCCCC(=CC)C=O |
| Molecular Formula | C8H14O |
| Wikipedia | (2Z)-2-butyl-2-butenal |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 126.199 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 4 |
| Complexity | 103.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c 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 B I A A Q A A A A A A g A A I A Y M 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 A A = = |
| Topological Polar Surface Area | 17.1 |
| Monoisotopic Mass | 126.104 |
| Exact Mass | 126.104 |
| XLogP3 | None |
| XLogP3-AA | 2.4 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 1 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9727 |
| Human Intestinal Absorption | HIA+ | 0.9960 |
| Caco-2 Permeability | Caco2+ | 0.8263 |
| P-glycoprotein Substrate | Non-substrate | 0.6103 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7716 |
| Non-inhibitor | 0.7936 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8825 |
| Distribution | ||
| Subcellular localization | Nucleus | 0.4022 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8494 |
| CYP450 2D6 Substrate | Non-substrate | 0.8637 |
| CYP450 3A4 Substrate | Non-substrate | 0.6188 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5598 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9407 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9360 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9295 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9850 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6633 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8629 |
| Non-inhibitor | 0.9182 | |
| AMES Toxicity | Non AMES toxic | 0.7943 |
| Carcinogens | Carcinogens | 0.6101 |
| Fish Toxicity | High FHMT | 0.7862 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9861 |
| Honey Bee Toxicity | High HBT | 0.8164 |
| Biodegradation | Ready biodegradable | 0.9408 |
| Acute Oral Toxicity | III | 0.8106 |
| Carcinogenicity (Three-class) | Non-required | 0.5734 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.4698 | LogS |
| Caco-2 Permeability | 1.6785 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5983 | LD50, mol/kg |
| Fish Toxicity | 0.5795 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.2798 | 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 - Enal - Alpha,beta-unsaturated 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