Vanillin butan-2,3-diol acetal (mixture of stereo isomers)
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Vanillin butan-2,3-diol acetal (mixture of stereo isomers) |
| CAS number | 63253-24-7 |
| JECFA number | 960 |
| Flavouring type | substances |
| FL No. | 06.132 |
| 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 | 57358374 |
| IUPAC Name | 4-(4,5-dimethyl-1,3-dioxolan-2-yl)-2-methoxyphenol |
| InChI | InChI=1S/C12H16O4/c1-7-8(2)16-12(15-7)9-4-5-10(13)11(6-9)14-3/h4-8,12-13H,1-3H3 |
| InChI Key | JZJHVHUFPUYAJF-UHFFFAOYSA-N |
| Canonical SMILES | CC1C(OC(O1)C2=CC(=C(C=C2)O)OC)C |
| Molecular Formula | C12H16O4 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 224.256 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 2 |
| Complexity | 223.0 |
| 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 S 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 B S w m A M y D o A A B g C A A i B C A A A C C A A g I A A I i A A G i I g d J i K G M R q i c C M k w B E P u A f A 4 D w 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 | 47.9 |
| Monoisotopic Mass | 224.105 |
| Exact Mass | 224.105 |
| XLogP3 | None |
| XLogP3-AA | 1.8 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| 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+ | 0.8175 |
| Human Intestinal Absorption | HIA+ | 0.9680 |
| Caco-2 Permeability | Caco2+ | 0.6789 |
| P-glycoprotein Substrate | Non-substrate | 0.7195 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7810 |
| Non-inhibitor | 0.6707 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9186 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8237 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7633 |
| CYP450 2D6 Substrate | Non-substrate | 0.8212 |
| CYP450 3A4 Substrate | Non-substrate | 0.5940 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5396 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7735 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8837 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5458 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7607 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.7075 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9787 |
| Non-inhibitor | 0.9547 | |
| AMES Toxicity | Non AMES toxic | 0.7175 |
| Carcinogens | Non-carcinogens | 0.8961 |
| Fish Toxicity | High FHMT | 0.8178 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8262 |
| Honey Bee Toxicity | High HBT | 0.7722 |
| Biodegradation | Not ready biodegradable | 0.7284 |
| Acute Oral Toxicity | III | 0.5426 |
| Carcinogenicity (Three-class) | Danger | 0.3987 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.6647 | LogS |
| Caco-2 Permeability | 0.8663 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.5215 | LD50, mol/kg |
| Fish Toxicity | 1.1645 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2768 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Phenols |
| Subclass | Methoxyphenols |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Methoxyphenols |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Methoxyphenol - Phenoxy compound - Methoxybenzene - Phenol ether - Anisole - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Monocyclic benzene moiety - Meta-dioxolane - Acetal - Oxacycle - Organoheterocyclic compound - Ether - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as methoxyphenols. These are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. |
From ClassyFire