BENZALDEHYDE GLYCERYL ACETAL
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | BENZALGLYCERIN, HYDROXYMETHYL-1,3-DIOXOLANE, 2-PHENYL-5-HYDROXY-1,3-DIOXANE AND 2-PHENYL-4-HYDROXYMETHYL-1-3-DIOXOLANE MIXTURE |
| Chemical Names: | 5-HYDROXY-2-PHENYL-1,3-DIOXANE AND 4-(HYDROXYMETHYL)-2-PHENYL-1,3-DIOXOLANE |
| CAS number: | 1319-88-6 |
| COE number: | 36 |
| JECFA number: | 838 |
| FEMA number: | 2129 |
| 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 57/73 |
| Tox Monograph: | FAS 48-JECFA 57/227 |
| Specification: | COMPENDIUM ADDENDUM 9/FNP 52 Add.9/138 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5463840 |
| IUPAC Name | (Z)-4-phenylbut-3-ene-1,2,3-triol |
| InChI | InChI=1S/C10H12O3/c11-7-10(13)9(12)6-8-4-2-1-3-5-8/h1-6,10-13H,7H2/b9-6- |
| InChI Key | FSDPQZPRLPFVLK-TWGQIWQCSA-N |
| Canonical SMILES | C1=CC=C(C=C1)C=C(C(CO)O)O |
| Molecular Formula | C10H12O3 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 180.203 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Complexity | 171.0 |
| 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 B S g m A I w A I A A A g C A A i B C A A A C A A A g I A A I i A A A A I g J N C K A E R C A c A A h w A A J m A c A g A A 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 A A A A = = |
| Topological Polar Surface Area | 60.7 |
| Monoisotopic Mass | 180.079 |
| Exact Mass | 180.079 |
| XLogP3 | None |
| XLogP3-AA | 0.5 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 1 |
| 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- | 0.5092 |
| Human Intestinal Absorption | HIA+ | 0.9860 |
| Caco-2 Permeability | Caco2- | 0.6362 |
| P-glycoprotein Substrate | Non-substrate | 0.6017 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8699 |
| Non-inhibitor | 0.9805 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9057 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6717 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8716 |
| CYP450 2D6 Substrate | Non-substrate | 0.8922 |
| CYP450 3A4 Substrate | Non-substrate | 0.7626 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6278 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8631 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9248 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8000 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8571 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8174 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9382 |
| Non-inhibitor | 0.9111 | |
| AMES Toxicity | Non AMES toxic | 0.6601 |
| Carcinogens | Non-carcinogens | 0.8249 |
| Fish Toxicity | Low FHMT | 0.6554 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8932 |
| Honey Bee Toxicity | High HBT | 0.7086 |
| Biodegradation | Ready biodegradable | 0.9217 |
| Acute Oral Toxicity | III | 0.5824 |
| Carcinogenicity (Three-class) | Non-required | 0.7044 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.8555 | LogS |
| Caco-2 Permeability | 0.3775 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4602 | LD50, mol/kg |
| Fish Toxicity | 1.9014 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.5775 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Phenylpropanoids and polyketides |
| Class | Cinnamyl alcohols |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Cinnamyl alcohols |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Cinnamyl alcohol - Benzenoid - Monocyclic benzene moiety - Secondary alcohol - 1,2-diol - Polyol - Enol - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as cinnamyl alcohols. These are aromatic alcohols containing a 3-phenylprop-2-en-1-ol moiety. |
From ClassyFire