ETHYL VANILLIN ISOBUTYRATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | ETHYL VANILLIN ISOBUTYRATE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 188417-26-7 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 673160 |
| IUPAC Name | (2-ethoxy-4-formylphenyl) 2-methylpropanoate |
| InChI | InChI=1S/C13H16O4/c1-4-16-12-7-10(8-14)5-6-11(12)17-13(15)9(2)3/h5-9H,4H2,1-3H3 |
| InChI Key | BTCQMCOBMIXUCG-UHFFFAOYSA-N |
| Canonical SMILES | CCOC1=C(C=CC(=C1)C=O)OC(=O)C(C)C |
| Molecular Formula | C13H16O4 |
| Wikipedia | ethyl vanillin isobutyrate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 236.267 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 6 |
| Complexity | 262.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w 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 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 Q S g m A I y D o A A B A C I A i j S i A A C C A A k I A A I i A E G i M g N J j K E N R q C O y K k w B E K q 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 | 52.6 |
| Monoisotopic Mass | 236.105 |
| Exact Mass | 236.105 |
| XLogP3 | None |
| XLogP3-AA | 2.5 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| 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+ | 0.7955 |
| Human Intestinal Absorption | HIA+ | 0.9911 |
| Caco-2 Permeability | Caco2+ | 0.7208 |
| P-glycoprotein Substrate | Non-substrate | 0.6177 |
| P-glycoprotein Inhibitor | Inhibitor | 0.5094 |
| Non-inhibitor | 0.8036 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9076 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.9228 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8326 |
| CYP450 2D6 Substrate | Non-substrate | 0.8305 |
| CYP450 3A4 Substrate | Non-substrate | 0.5000 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8121 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.7265 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9332 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5406 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8607 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6560 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9805 |
| Non-inhibitor | 0.9397 | |
| AMES Toxicity | Non AMES toxic | 0.7909 |
| Carcinogens | Non-carcinogens | 0.7190 |
| Fish Toxicity | High FHMT | 0.9689 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9500 |
| Honey Bee Toxicity | High HBT | 0.7752 |
| Biodegradation | Ready biodegradable | 0.8315 |
| Acute Oral Toxicity | III | 0.7380 |
| Carcinogenicity (Three-class) | Non-required | 0.6010 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.2580 | LogS |
| Caco-2 Permeability | 0.9354 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9364 | LD50, mol/kg |
| Fish Toxicity | 0.5605 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0523 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Phenol esters |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenol esters |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenol ester - Phenoxy compound - Benzaldehyde - Benzoyl - Phenol ether - Alkyl aryl ether - Aryl-aldehyde - Monocyclic benzene moiety - Carboxylic acid ester - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Carbonyl group - Hydrocarbon derivative - Aldehyde - Organic oxide - Organic oxygen compound - Organooxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. |
From ClassyFire