ISOAMYL PHENETHYL ETHER
Relevant Data
Food Additives Approved in the United States
General Information
| CAS number: | 56011-02-0 |
| JECFA number: | 2136 |
| FEMA number: | 4635 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2012 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Specs Code: | N |
| Report: | TRS 974-JECFA 76 |
| Tox Monograph: | FAS 67 JECFA 76 |
| Specification: | Compendium of FAO food additive specifications |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 91978 |
| IUPAC Name | 2-(3-methylbutoxy)ethylbenzene |
| InChI | InChI=1S/C13H20O/c1-12(2)8-10-14-11-9-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3 |
| InChI Key | BHQBQWOZHYUVTL-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)CCOCCC1=CC=CC=C1 |
| Molecular Formula | C13H20O |
| Wikipedia | isoamyl phenethyl ether |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 192.302 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 6 |
| Complexity | 125.0 |
| 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 Q 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 A I g I I C K A E R C C I A A k w A E I i A e A w K 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 | 192.151 |
| Exact Mass | 192.151 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| 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+ | 0.9773 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7898 |
| P-glycoprotein Substrate | Substrate | 0.5406 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8973 |
| Non-inhibitor | 0.9333 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6715 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5531 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8332 |
| CYP450 2D6 Substrate | Non-substrate | 0.7296 |
| CYP450 3A4 Substrate | Non-substrate | 0.6221 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6706 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9249 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9186 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8288 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9680 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9099 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.6184 |
| Non-inhibitor | 0.7683 | |
| AMES Toxicity | Non AMES toxic | 0.8493 |
| Carcinogens | Non-carcinogens | 0.6323 |
| Fish Toxicity | High FHMT | 0.9789 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9981 |
| Honey Bee Toxicity | High HBT | 0.6612 |
| Biodegradation | Not ready biodegradable | 0.7404 |
| Acute Oral Toxicity | III | 0.8452 |
| Carcinogenicity (Three-class) | Non-required | 0.5540 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.7646 | LogS |
| Caco-2 Permeability | 1.6953 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6160 | LD50, mol/kg |
| Fish Toxicity | 0.4597 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.2586 | 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 - 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