Tolualdehyde glyceryl acetal
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Tolualdehyde glyceryl acetal |
| CAS number | 1333-09-1 |
| COE number | 46 |
| JECFA number | 867 |
| Flavouring type | substances |
| FL No. | 06.012 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | 40% 5-hydroxydioxane; 60% 5-hydroxymethyldioxalane |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6451245 |
| IUPAC Name | (2-methylphenyl)methanediol;propane-1,2,3-triol |
| InChI | InChI=1S/C8H10O2.C3H8O3/c1-6-4-2-3-5-7(6)8(9)10;4-1-3(6)2-5/h2-5,8-10H,1H3;3-6H,1-2H2 |
| InChI Key | WNARAGIYGCZQQM-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CC=CC=C1C(O)O.C(C(CO)O)O |
| Molecular Formula | C11H18O5 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 230.26 |
| Hydrogen Bond Donor Count | 5 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 3 |
| Complexity | 127.0 |
| 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 C A A A D B S w m A M y C I A A A g C A A i B C A A A C A A A g A A A I i A A A C I g J N i K A E R C A c A A l w A E J m A e A w K A O g A A A A A A Q A A A A A A A A A C A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 101.0 |
| Monoisotopic Mass | 230.115 |
| Exact Mass | 230.115 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| 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 | 2 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB- | 0.6526 |
| Human Intestinal Absorption | HIA+ | 0.6963 |
| Caco-2 Permeability | Caco2- | 0.7669 |
| P-glycoprotein Substrate | Non-substrate | 0.5140 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9257 |
| Non-inhibitor | 0.9900 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9138 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7660 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7807 |
| CYP450 2D6 Substrate | Non-substrate | 0.8846 |
| CYP450 3A4 Substrate | Non-substrate | 0.7574 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7970 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9319 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9494 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9484 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9609 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9606 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9736 |
| Non-inhibitor | 0.9235 | |
| AMES Toxicity | Non AMES toxic | 0.8393 |
| Carcinogens | Non-carcinogens | 0.8871 |
| Fish Toxicity | High FHMT | 0.5854 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8460 |
| Honey Bee Toxicity | High HBT | 0.5206 |
| Biodegradation | Ready biodegradable | 0.9169 |
| Acute Oral Toxicity | III | 0.5808 |
| Carcinogenicity (Three-class) | Non-required | 0.7353 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.6706 | LogS |
| Caco-2 Permeability | -0.4429 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5312 | LD50, mol/kg |
| Fish Toxicity | 2.6211 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.6697 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Toluenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Toluenes |
| Alternative Parents | |
| Molecular Framework | Not available |
| Substituents | Toluene - Sugar alcohol - Secondary alcohol - Polyol - Organic oxygen compound - Hydrocarbon derivative - Aromatic alcohol - Primary alcohol - Organooxygen compound - Alcohol - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as toluenes. These are compounds containing a benzene ring which bears a methane group. |
From ClassyFire