BENZYL BUTYL ETHER
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | (BUTOXYMETHYL)BENZENE, BUTYL BENZYL ETHER |
| Chemical Names: | (BUTOXYMETHYL)BENZENE |
| CAS number: | 588-67-0 |
| COE number: | 520 |
| JECFA number: | 1253 |
| FEMA number: | 2139 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2003 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Meeting: | 24 |
| Specs Code: | N,T |
| Report: | TRS 922-JECFA 61/86 |
| Tox Monograph: | FAS 52-JECFA 61/335 |
| Specification: | COMPENDIUM ADDENDUM 11/FNP 52 Add. 11/116 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61134 |
| IUPAC Name | butoxymethylbenzene |
| InChI | InChI=1S/C11H16O/c1-2-3-9-12-10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3 |
| InChI Key | MAYUYFCAPVDYBQ-UHFFFAOYSA-N |
| Canonical SMILES | CCCCOCC1=CC=CC=C1 |
| Molecular Formula | C11H16O |
| Wikipedia | benzyl butyl ether |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 164.248 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 5 |
| Complexity | 95.2 |
| CACTVS Substructure Key Fingerprint | A A A D c e 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 | 164.12 |
| Exact Mass | 164.12 |
| XLogP3 | None |
| XLogP3-AA | 2.8 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| 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+ | 0.9790 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7883 |
| P-glycoprotein Substrate | Substrate | 0.5482 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8399 |
| Non-inhibitor | 0.9315 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6931 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.3957 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8277 |
| CYP450 2D6 Substrate | Non-substrate | 0.7983 |
| CYP450 3A4 Substrate | Non-substrate | 0.7177 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5000 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8592 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8915 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6343 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9413 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7783 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.5000 |
| Non-inhibitor | 0.7258 | |
| AMES Toxicity | Non AMES toxic | 0.9380 |
| Carcinogens | Non-carcinogens | 0.6426 |
| Fish Toxicity | High FHMT | 0.9603 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9971 |
| Honey Bee Toxicity | High HBT | 0.6533 |
| Biodegradation | Not ready biodegradable | 0.5661 |
| Acute Oral Toxicity | III | 0.7017 |
| Carcinogenicity (Three-class) | Non-required | 0.4804 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.4935 | LogS |
| Caco-2 Permeability | 1.6361 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7177 | LD50, mol/kg |
| Fish Toxicity | 0.8006 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.9758 | 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