BENZYL 2-METHOXYETHYL ACETAL
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | ACETALDEHYDE BENZYL 2-METHOXYETHYL MIXED ACETAL, 1-BENZYLOXY-1-(2-METHOXYETHOXY)ETHANE |
| Chemical Names: | 1-BENZYLOXY-1-(2-METHOXYETHOXY)ETHANE |
| CAS number: | 7492-39-9 |
| COE number: | 523 |
| JECFA number: | 840 |
| FEMA number: | 2148 |
| 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 | 22235151 |
| IUPAC Name | 1-(2-methoxyethoxy)ethoxymethylbenzene |
| InChI | InChI=1S/C12H18O3/c1-11(14-9-8-13-2)15-10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3 |
| InChI Key | CNGTXGHYZBQUQS-UHFFFAOYSA-N |
| Canonical SMILES | CC(OCCOC)OCC1=CC=CC=C1 |
| Molecular Formula | C12H18O3 |
| Wikipedia | benzyl 2-methoxyethyl acetal |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 210.273 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 7 |
| Complexity | 144.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e 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 A A A A D A C w m A M y 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 C I g Z J i K A M R i i M A A k w A E O q A e A w C 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 | 27.7 |
| Monoisotopic Mass | 210.126 |
| Exact Mass | 210.126 |
| XLogP3 | None |
| XLogP3-AA | 1.8 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.9772 |
| Human Intestinal Absorption | HIA+ | 0.9834 |
| Caco-2 Permeability | Caco2+ | 0.7548 |
| P-glycoprotein Substrate | Non-substrate | 0.5642 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8630 |
| Non-inhibitor | 0.8873 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6964 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6375 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8624 |
| CYP450 2D6 Substrate | Non-substrate | 0.8089 |
| CYP450 3A4 Substrate | Non-substrate | 0.5947 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8345 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9463 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9407 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9102 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9677 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9333 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8804 |
| Non-inhibitor | 0.8403 | |
| AMES Toxicity | Non AMES toxic | 0.6103 |
| Carcinogens | Non-carcinogens | 0.7853 |
| Fish Toxicity | High FHMT | 0.6657 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9861 |
| Honey Bee Toxicity | High HBT | 0.6010 |
| Biodegradation | Ready biodegradable | 0.6200 |
| Acute Oral Toxicity | III | 0.8387 |
| Carcinogenicity (Three-class) | Non-required | 0.5707 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.4914 | LogS |
| Caco-2 Permeability | 1.3057 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6588 | LD50, mol/kg |
| Fish Toxicity | 1.2450 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.8847 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzene and substituted derivatives |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Monocyclic benzene moiety - Ether - Dialkyl ether - Acetal - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. |
From ClassyFire