(+/-)-4-ETHYLOCTANAL
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Chemical Names: | (+/-)-4-ETHYLOCTANAL |
| CAS number: | 58475-04-0 |
| JECFA number: | 1819 |
| FEMA number: | 4117 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2008 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Meeting: | 69 |
| Specs Code: | N |
| Report: | RS 952-JECFA 69/76 |
| Tox Monograph: | FAS 60-JECFA 69/291 |
| Specification: | FAO JECFA Monographs 5/95 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 21918450 |
| IUPAC Name | 4-ethyloctanal |
| InChI | InChI=1S/C10H20O/c1-3-5-7-10(4-2)8-6-9-11/h9-10H,3-8H2,1-2H3 |
| InChI Key | OWCKBMRUMZFWED-UHFFFAOYSA-N |
| Canonical SMILES | CCCCC(CC)CCC=O |
| Molecular Formula | C10H20O |
| Wikipedia | 4-ethyloctanal |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 156.269 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 7 |
| Complexity | 88.9 |
| CACTVS Substructure Key Fingerprint | A A A D c e 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 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 E I i I C O 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 | 156.151 |
| Exact Mass | 156.151 |
| XLogP3 | None |
| XLogP3-AA | 3.5 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.9884 |
| Human Intestinal Absorption | HIA+ | 0.9940 |
| Caco-2 Permeability | Caco2+ | 0.8675 |
| P-glycoprotein Substrate | Non-substrate | 0.6729 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8900 |
| Non-inhibitor | 0.8792 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8933 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.3786 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8486 |
| CYP450 2D6 Substrate | Non-substrate | 0.8542 |
| CYP450 3A4 Substrate | Non-substrate | 0.6920 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6015 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9420 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9577 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9707 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9838 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9107 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8479 |
| Non-inhibitor | 0.8254 | |
| AMES Toxicity | Non AMES toxic | 0.9866 |
| Carcinogens | Carcinogens | 0.6285 |
| Fish Toxicity | High FHMT | 0.8846 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9958 |
| Honey Bee Toxicity | High HBT | 0.7057 |
| Biodegradation | Ready biodegradable | 0.7433 |
| Acute Oral Toxicity | III | 0.8932 |
| Carcinogenicity (Three-class) | Non-required | 0.7617 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.8228 | LogS |
| Caco-2 Permeability | 1.3815 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5714 | LD50, mol/kg |
| Fish Toxicity | -0.1127 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3035 | 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 - Alpha-hydrogen 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