1-Ethoxy-2-methyl-1-isopentyloxypropane
General Information
| Chemical name | 1-Ethoxy-2-methyl-1-isopentyloxypropane |
| CAS number | 253679-74-2 |
| COE number | 10043 |
| Flavouring type | substances |
| FL No. | 06.129 |
| 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 | 53428112 |
| IUPAC Name | 1-(1-ethoxy-2-methylpropoxy)-3-methylbutane |
| InChI | InChI=1S/C11H24O2/c1-6-12-11(10(4)5)13-8-7-9(2)3/h9-11H,6-8H2,1-5H3 |
| InChI Key | GHDJSUFLQIZAGW-UHFFFAOYSA-N |
| Canonical SMILES | CCOC(C(C)C)OCCC(C)C |
| Molecular Formula | C11H24O2 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 188.311 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 7 |
| Complexity | 111.0 |
| 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 A A A A A A A A A A A A A A A A A G g A A A A A A D Q C w g A M C C A A A B 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 Q A A A A A A A i A A A E A A A E A A A A A A A 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 A A A A = = |
| Topological Polar Surface Area | 18.5 |
| Monoisotopic Mass | 188.178 |
| Exact Mass | 188.178 |
| XLogP3 | None |
| XLogP3-AA | 3.5 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| 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+ | 0.9684 |
| Human Intestinal Absorption | HIA+ | 0.9875 |
| Caco-2 Permeability | Caco2+ | 0.7161 |
| P-glycoprotein Substrate | Non-substrate | 0.7224 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8700 |
| Non-inhibitor | 0.8956 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8623 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5021 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8696 |
| CYP450 2D6 Substrate | Non-substrate | 0.8597 |
| CYP450 3A4 Substrate | Non-substrate | 0.5900 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8006 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9294 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9405 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9129 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9754 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9024 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9040 |
| Non-inhibitor | 0.8923 | |
| AMES Toxicity | Non AMES toxic | 0.9110 |
| Carcinogens | Carcinogens | 0.7021 |
| Fish Toxicity | High FHMT | 0.7252 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9076 |
| Honey Bee Toxicity | High HBT | 0.7935 |
| Biodegradation | Ready biodegradable | 0.7413 |
| Acute Oral Toxicity | III | 0.8194 |
| Carcinogenicity (Three-class) | Non-required | 0.6080 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.8795 | LogS |
| Caco-2 Permeability | 1.2231 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4949 | LD50, mol/kg |
| Fish Toxicity | 1.3177 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0006 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Ethers |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Acetals |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Acetal - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as acetals. These are compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups. |
From ClassyFire