VANILLIN ACETATE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | ACETYLVANILLIN, 3-METHOXY-4-ACETOXYBENZALDEHYDE |
| Chemical Names: | 4-ACETOXY-3-METHOXYBENZALDEHYDE |
| CAS number: | 881-68-5 |
| COE number: | 225 |
| JECFA number: | 890 |
| FEMA number: | 3108 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2001 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 909-JECFA 57/84 |
| Tox Monograph: | FAS 48-JECFA 57/273 |
| Specification: | COMPENDIUM ADDENDUM 9/FNP 52 Add.9/146 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61229 |
| IUPAC Name | (4-formyl-2-methoxyphenyl) acetate |
| InChI | InChI=1S/C10H10O4/c1-7(12)14-9-4-3-8(6-11)5-10(9)13-2/h3-6H,1-2H3 |
| InChI Key | PZSJOBKRSVRODF-UHFFFAOYSA-N |
| Canonical SMILES | CC(=O)OC1=C(C=C(C=C1)C=O)OC |
| Molecular Formula | C10H10O4 |
| Wikipedia | vanillin acetate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 194.186 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 4 |
| Complexity | 214.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c 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 A 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 | 194.058 |
| Exact Mass | 194.058 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| 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+ | 0.8841 |
| Human Intestinal Absorption | HIA+ | 0.9672 |
| Caco-2 Permeability | Caco2+ | 0.6856 |
| P-glycoprotein Substrate | Non-substrate | 0.6907 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7615 |
| Non-inhibitor | 0.8812 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9095 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8911 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8213 |
| CYP450 2D6 Substrate | Non-substrate | 0.8603 |
| CYP450 3A4 Substrate | Non-substrate | 0.5876 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5931 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9056 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9553 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6950 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9446 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8564 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9758 |
| Non-inhibitor | 0.9646 | |
| AMES Toxicity | Non AMES toxic | 0.9080 |
| Carcinogens | Non-carcinogens | 0.8662 |
| Fish Toxicity | High FHMT | 0.9110 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.5934 |
| Honey Bee Toxicity | High HBT | 0.7595 |
| Biodegradation | Ready biodegradable | 0.9201 |
| Acute Oral Toxicity | III | 0.6951 |
| Carcinogenicity (Three-class) | Non-required | 0.6310 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.0508 | LogS |
| Caco-2 Permeability | 0.8164 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0404 | LD50, mol/kg |
| Fish Toxicity | 0.9708 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.4434 | 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 - Anisole - Benzaldehyde - Methoxybenzene - Phenol ether - Benzoyl - Alkyl aryl ether - Aryl-aldehyde - Monocyclic benzene moiety - Carboxylic acid ester - Ether - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Carbonyl group - Organooxygen compound - Aldehyde - Hydrocarbon derivative - Organic oxide - Organic oxygen 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