2-OCTENAL
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | alpha-AMYL ACROLEIN, 2-PENTYL ACROLEIN |
| Chemical Names: | OCT-2-ENAL |
| CAS number: | 2363-89-5 |
| COE number: | 663 |
| JECFA number: | 1363 |
| FEMA number: | 3215 |
| 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. 12/81 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5283324 |
| IUPAC Name | (E)-oct-2-enal |
| InChI | InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h6-8H,2-5H2,1H3/b7-6+ |
| InChI Key | LVBXEMGDVWVTGY-VOTSOKGWSA-N |
| Canonical SMILES | CCCCCC=CC=O |
| Molecular Formula | C8H14O |
| Wikipedia | (2E)-2-octenal |
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 | 5 |
| Complexity | 84.6 |
| 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 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 I A A Q A A A A A A g A A I A Y M 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 | 126.104 |
| Exact Mass | 126.104 |
| XLogP3 | None |
| XLogP3-AA | 2.6 |
| 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 | 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+ | 0.9877 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.8604 |
| P-glycoprotein Substrate | Non-substrate | 0.6153 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8752 |
| Non-inhibitor | 0.7739 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8976 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.4699 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7741 |
| CYP450 2D6 Substrate | Non-substrate | 0.8592 |
| CYP450 3A4 Substrate | Non-substrate | 0.7261 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7147 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9288 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9612 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9386 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9909 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7350 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8488 |
| Non-inhibitor | 0.9070 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Carcinogens | 0.5910 |
| Fish Toxicity | High FHMT | 0.9437 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9991 |
| Honey Bee Toxicity | High HBT | 0.7510 |
| Biodegradation | Ready biodegradable | 0.6314 |
| Acute Oral Toxicity | III | 0.7461 |
| Carcinogenicity (Three-class) | Non-required | 0.5964 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.9098 | LogS |
| Caco-2 Permeability | 1.5545 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6469 | LD50, mol/kg |
| Fish Toxicity | 0.1736 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.3230 | 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