4-Ethoxybenzaldehyde
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 4-Ethoxybenzaldehyde |
| CAS number | 10031-82-0 |
| COE number | 626 |
| JECFA number | 879 |
| Flavouring type | substances |
| FL No. | 05.056 |
| 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 | 24834 |
| IUPAC Name | 4-ethoxybenzaldehyde |
| InChI | InChI=1S/C9H10O2/c1-2-11-9-5-3-8(7-10)4-6-9/h3-7H,2H2,1H3 |
| InChI Key | JRHHJNMASOIRDS-UHFFFAOYSA-N |
| Canonical SMILES | CCOC1=CC=C(C=C1)C=O |
| Molecular Formula | C9H10O2 |
| Wikipedia | p-ethoxybenzaldehyde |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 150.177 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Complexity | 115.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w 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 w A A A A A A A A A A A B A A A A G g A A A A A A D A S g m A I y B o A A B A C I A i h S g A A C C A A k I A A I i A E G C M g M J j K E N R q C O S C k w B E I q Y e I z A D O I A A A A A A A A A B A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 26.3 |
| Monoisotopic Mass | 150.068 |
| Exact Mass | 150.068 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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+ | 0.9237 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.9183 |
| P-glycoprotein Substrate | Non-substrate | 0.6969 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8282 |
| Non-inhibitor | 0.8985 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8163 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8995 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8023 |
| CYP450 2D6 Substrate | Non-substrate | 0.8321 |
| CYP450 3A4 Substrate | Non-substrate | 0.6565 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.9425 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9260 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9517 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6328 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9772 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5654 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8745 |
| Non-inhibitor | 0.9478 | |
| AMES Toxicity | Non AMES toxic | 0.9495 |
| Carcinogens | Non-carcinogens | 0.6647 |
| Fish Toxicity | High FHMT | 0.7424 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9855 |
| Honey Bee Toxicity | High HBT | 0.8400 |
| Biodegradation | Ready biodegradable | 0.8934 |
| Acute Oral Toxicity | III | 0.9121 |
| Carcinogenicity (Three-class) | Non-required | 0.4939 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.1668 | LogS |
| Caco-2 Permeability | 1.7053 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8775 | LD50, mol/kg |
| Fish Toxicity | 1.3875 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1950 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Phenol ethers |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenol ethers |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenoxy compound - Phenol ether - Benzoyl - Benzaldehyde - Aryl-aldehyde - Alkyl aryl ether - Monocyclic benzene moiety - Ether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aldehyde - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. |
From ClassyFire