2-Ethylbutanal
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 2-Ethylbutanal |
| CAS number | 97-96-1 |
| COE number | 95 |
| JECFA number | 256 |
| Flavouring type | substances |
| FL No. | 05.007 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | JECFA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7359 |
| IUPAC Name | 2-ethylbutanal |
| InChI | InChI=1S/C6H12O/c1-3-6(4-2)5-7/h5-6H,3-4H2,1-2H3 |
| InChI Key | UNNGUFMVYQJGTD-UHFFFAOYSA-N |
| Canonical SMILES | CCC(CC)C=O |
| Molecular Formula | C6H12O |
| Wikipedia | 2-ethylbutyraldehyde |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 100.161 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 3 |
| Complexity | 46.1 |
| 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 Q C g g A I C A A A A A A A I A A g Q g A A A A A A A A A A A A A E A A A A A A B I A A A A A A A A A A A A A A A A A A A A K 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 | 100.089 |
| Exact Mass | 100.089 |
| XLogP3 | None |
| XLogP3-AA | 1.5 |
| 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 | 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+ | 0.9833 |
| Human Intestinal Absorption | HIA+ | 0.9953 |
| Caco-2 Permeability | Caco2+ | 0.8096 |
| P-glycoprotein Substrate | Non-substrate | 0.7431 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9455 |
| Non-inhibitor | 0.9628 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9262 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4607 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8216 |
| CYP450 2D6 Substrate | Non-substrate | 0.9020 |
| CYP450 3A4 Substrate | Non-substrate | 0.7794 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7670 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9463 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9520 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9561 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9875 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9075 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9594 |
| Non-inhibitor | 0.9672 | |
| AMES Toxicity | Non AMES toxic | 0.9716 |
| Carcinogens | Carcinogens | 0.7707 |
| Fish Toxicity | High FHMT | 0.7378 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9607 |
| Honey Bee Toxicity | High HBT | 0.8022 |
| Biodegradation | Ready biodegradable | 0.6523 |
| Acute Oral Toxicity | III | 0.8406 |
| Carcinogenicity (Three-class) | Non-required | 0.7337 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.6119 | LogS |
| Caco-2 Permeability | 1.5194 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.3696 | LD50, mol/kg |
| Fish Toxicity | 1.6884 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1752 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organic oxides |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Organic oxides |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aldehyde - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as organic oxides. These are organic compounds containing an oxide group. |
From ClassyFire