Cinnamaldehyde ethylene glycol acetal
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Cinnamaldehyde ethylene glycol acetal |
| CAS number | 5660-60-6 |
| COE number | 48 |
| JECFA number | 648 |
| Flavouring type | substances |
| FL No. | 06.014 |
| 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 | 6284401 |
| IUPAC Name | 2-[(E)-2-phenylethenyl]-1,3-dioxolane |
| InChI | InChI=1S/C11H12O2/c1-2-4-10(5-3-1)6-7-11-12-8-9-13-11/h1-7,11H,8-9H2/b7-6+ |
| InChI Key | JQLASNFFJHGQTK-VOTSOKGWSA-N |
| Canonical SMILES | C1COC(O1)C=CC2=CC=CC=C2 |
| Molecular Formula | C11H12O2 |
| Wikipedia | cinnamaldehyde ethylene glycol acetal |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 176.215 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 165.0 |
| 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 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 A A A A D A C w m A M w C I A A B A C A A i B C A A A C A A A g A A A I i A A A A I g Z J C K A M R C i M A A g g A A O q 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 | 18.5 |
| Monoisotopic Mass | 176.084 |
| Exact Mass | 176.084 |
| XLogP3 | None |
| XLogP3-AA | 2.0 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| 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+ | 0.9808 |
| Human Intestinal Absorption | HIA+ | 0.9929 |
| Caco-2 Permeability | Caco2+ | 0.6405 |
| P-glycoprotein Substrate | Non-substrate | 0.8075 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9291 |
| Non-inhibitor | 0.9822 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7658 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.4698 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8320 |
| CYP450 2D6 Substrate | Non-substrate | 0.8722 |
| CYP450 3A4 Substrate | Non-substrate | 0.7570 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5658 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8757 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8701 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7043 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9761 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6469 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8920 |
| Non-inhibitor | 0.9720 | |
| AMES Toxicity | Non AMES toxic | 0.8935 |
| Carcinogens | Non-carcinogens | 0.8717 |
| Fish Toxicity | Low FHMT | 0.5425 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9762 |
| Honey Bee Toxicity | High HBT | 0.6681 |
| Biodegradation | Ready biodegradable | 0.5078 |
| Acute Oral Toxicity | III | 0.6828 |
| Carcinogenicity (Three-class) | Warning | 0.3827 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.3755 | LogS |
| Caco-2 Permeability | 1.5693 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0190 | LD50, mol/kg |
| Fish Toxicity | 1.9541 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2350 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Styrenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Styrenes |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Styrene - Meta-dioxolane - Oxacycle - Organoheterocyclic compound - Acetal - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety. |
From ClassyFire