2-HEXENAL
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | LEAF ALDEHYDE, beta-PROPYL ACROLEIN |
| Chemical Names: | 2-HEXENAL |
| CAS number: | 505-57-7; 56-81-5 |
| COE number: | 748 |
| JECFA number: | 1353 |
| FEMA number: | 2560 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2004 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 928-JECFA 63/77 |
| Tox Monograph: | FAS 54-JECFA 63/317 |
| Specification: | COMPENDIUM ADDENDUM 12/FNP 52 Add. 12/80 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5281168 |
| IUPAC Name | (E)-hex-2-enal |
| InChI | InChI=1S/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3/b5-4+ |
| InChI Key | MBDOYVRWFFCFHM-SNAWJCMRSA-N |
| Canonical SMILES | CCCC=CC=O |
| Molecular Formula | C6H10O |
| Wikipedia | (2E)-2-hexenal |
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 | 3 |
| Complexity | 64.6 |
| 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 C A A A A A A C I A C h S g A A A A A A g A A A I C A A A A E g A A A A A A Q A A A A A A g 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 |
| 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 | 1 |
| 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+ | 0.9841 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.8724 |
| P-glycoprotein Substrate | Non-substrate | 0.7359 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8924 |
| Non-inhibitor | 0.7919 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9161 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.5310 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7750 |
| CYP450 2D6 Substrate | Non-substrate | 0.8938 |
| CYP450 3A4 Substrate | Non-substrate | 0.7550 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5082 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9367 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9683 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9323 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9866 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7803 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8519 |
| Non-inhibitor | 0.9681 | |
| AMES Toxicity | AMES toxic | 0.8776 |
| Carcinogens | Carcinogens | 0.6556 |
| Fish Toxicity | High FHMT | 0.8062 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9978 |
| Honey Bee Toxicity | High HBT | 0.7876 |
| Biodegradation | Ready biodegradable | 0.7241 |
| Acute Oral Toxicity | III | 0.8626 |
| Carcinogenicity (Three-class) | Non-required | 0.5505 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.8383 | LogS |
| Caco-2 Permeability | 1.7619 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0294 | LD50, mol/kg |
| Fish Toxicity | 0.3400 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.0169 | 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