Benzyl ethyl ether
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Benzyl ethyl ether |
| CAS number | 539-30-0 |
| COE number | 521 |
| JECFA number | 1252 |
| Flavouring type | substances |
| FL No. | 03.003 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 10873 |
| IUPAC Name | ethoxymethylbenzene |
| InChI | InChI=1S/C9H12O/c1-2-10-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3 |
| InChI Key | AXPZDYVDTMMLNB-UHFFFAOYSA-N |
| Canonical SMILES | CCOCC1=CC=CC=C1 |
| Molecular Formula | C9H12O |
| Wikipedia | benzyl ethyl ether |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 136.194 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 3 |
| Complexity | 74.8 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w I 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 g m A I y A 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 I J i K A M R i C M A A k w A E I 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 | 9.2 |
| Monoisotopic Mass | 136.089 |
| Exact Mass | 136.089 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| 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 | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9747 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.8257 |
| P-glycoprotein Substrate | Non-substrate | 0.5390 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9234 |
| Non-inhibitor | 0.9626 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7595 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5115 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8071 |
| CYP450 2D6 Substrate | Non-substrate | 0.8735 |
| CYP450 3A4 Substrate | Non-substrate | 0.7784 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7045 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8820 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9453 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7788 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9835 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7310 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8216 |
| Non-inhibitor | 0.9191 | |
| AMES Toxicity | Non AMES toxic | 0.9696 |
| Carcinogens | Carcinogens | 0.5450 |
| Fish Toxicity | High FHMT | 0.8585 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8923 |
| Honey Bee Toxicity | High HBT | 0.7368 |
| Biodegradation | Ready biodegradable | 0.5085 |
| Acute Oral Toxicity | III | 0.8894 |
| Carcinogenicity (Three-class) | Non-required | 0.4996 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.1771 | LogS |
| Caco-2 Permeability | 1.7273 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8054 | LD50, mol/kg |
| Fish Toxicity | 2.3012 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0983 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzylethers |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzylethers |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Benzylether - Ether - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene). |
From ClassyFire