Ethyl vanillin
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Ethyl vanillin |
| CAS number | 121-32-4 |
| COE number | 108 |
| JECFA number | 893 |
| Flavouring type | substances |
| FL No. | 05.019 |
| 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 | 8467 |
| IUPAC Name | 3-ethoxy-4-hydroxybenzaldehyde |
| InChI | InChI=1S/C9H10O3/c1-2-12-9-5-7(6-10)3-4-8(9)11/h3-6,11H,2H2,1H3 |
| InChI Key | CBOQJANXLMLOSS-UHFFFAOYSA-N |
| Canonical SMILES | CCOC1=C(C=CC(=C1)C=O)O |
| Molecular Formula | C9H10O3 |
| Wikipedia | ethyl vanillin |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 166.176 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Complexity | 147.0 |
| 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 C A A A D A S g m A I y B o A A B g C I A i h S g A A C C A A k I A A I i A E G i M g N J j K G N R q C e S O k w B E L u Y e K z B D O I A A B A A A A Q A B A A A I A A A C A A A A A A A A A A A = = |
| Topological Polar Surface Area | 46.5 |
| Monoisotopic Mass | 166.063 |
| Exact Mass | 166.063 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| 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+ | 0.7594 |
| Human Intestinal Absorption | HIA+ | 0.9971 |
| Caco-2 Permeability | Caco2+ | 0.8218 |
| P-glycoprotein Substrate | Non-substrate | 0.5760 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7849 |
| Non-inhibitor | 0.7493 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8495 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.9563 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7398 |
| CYP450 2D6 Substrate | Non-substrate | 0.8629 |
| CYP450 3A4 Substrate | Non-substrate | 0.6288 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6100 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6813 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9347 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6890 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9233 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5771 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9666 |
| Non-inhibitor | 0.8865 | |
| AMES Toxicity | Non AMES toxic | 0.9133 |
| Carcinogens | Non-carcinogens | 0.8020 |
| Fish Toxicity | High FHMT | 0.7584 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9774 |
| Honey Bee Toxicity | High HBT | 0.7181 |
| Biodegradation | Ready biodegradable | 0.7561 |
| Acute Oral Toxicity | III | 0.8835 |
| Carcinogenicity (Three-class) | Non-required | 0.6009 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.5810 | LogS |
| Caco-2 Permeability | 1.3430 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0037 | LD50, mol/kg |
| Fish Toxicity | 1.8176 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1448 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Aldehydes - Aryl-aldehydes - Benzaldehydes |
| Direct Parent | Hydroxybenzaldehydes |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Hydroxybenzaldehyde - Phenoxy compound - Phenol ether - Benzoyl - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Ether - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as hydroxybenzaldehydes. These are organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl group. |
From ClassyFire