Pent-4-enal
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Pent-4-enal |
| CAS number | 2100-17-6 |
| JECFA number | 1619 |
| Flavouring type | substances |
| FL No. | 05.174 |
| 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 | 16418 |
| IUPAC Name | pent-4-enal |
| InChI | InChI=1S/C5H8O/c1-2-3-4-5-6/h2,5H,1,3-4H2 |
| InChI Key | QUMSUJWRUHPEEJ-UHFFFAOYSA-N |
| Canonical SMILES | C=CCCC=O |
| Molecular Formula | C5H8O |
| Wikipedia | 4-pentenal |
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 | 3 |
| Complexity | 47.9 |
| 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 C A C g g A I A A A A A A A C I A C h S g A A A A A A g A A A I A A E A A A g A A B A A A Q A A A A A A g 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 = = |
| Topological Polar Surface Area | 17.1 |
| Monoisotopic Mass | 84.058 |
| Exact Mass | 84.058 |
| XLogP3 | None |
| XLogP3-AA | 0.8 |
| 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
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9836 |
| Human Intestinal Absorption | HIA+ | 0.9607 |
| Caco-2 Permeability | Caco2+ | 0.8211 |
| P-glycoprotein Substrate | Non-substrate | 0.8328 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8851 |
| Non-inhibitor | 0.9377 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8732 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.4646 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8390 |
| CYP450 2D6 Substrate | Non-substrate | 0.8911 |
| CYP450 3A4 Substrate | Non-substrate | 0.7583 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6156 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9291 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9700 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9027 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9474 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8264 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8060 |
| Non-inhibitor | 0.9762 | |
| AMES Toxicity | AMES toxic | 0.9272 |
| Carcinogens | Carcinogens | 0.5589 |
| Fish Toxicity | High FHMT | 0.8104 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9340 |
| Honey Bee Toxicity | High HBT | 0.8007 |
| Biodegradation | Ready biodegradable | 0.5395 |
| Acute Oral Toxicity | III | 0.8082 |
| Carcinogenicity (Three-class) | Non-required | 0.6353 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.7168 | LogS |
| Caco-2 Permeability | 1.6745 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1009 | LD50, mol/kg |
| Fish Toxicity | -0.3443 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.9477 | 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 | Alpha-hydrogen aldehydes |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Alpha-hydrogen aldehyde - Organic oxide - Hydrocarbon derivative - Short-chain aldehyde - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group. |
From ClassyFire