1-Isobutoxy-1-ethoxy-3-methylbutane
General Information
| Chemical name | 1-Isobutoxy-1-ethoxy-3-methylbutane |
| CAS number | 85136-40-9 |
| COE number | 10057 |
| Flavouring type | substances |
| FL No. | 06.042 |
| 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 | 3020407 |
| IUPAC Name | 1-ethoxy-3-methyl-1-(2-methylpropoxy)butane |
| InChI | InChI=1S/C11H24O2/c1-6-12-11(7-9(2)3)13-8-10(4)5/h9-11H,6-8H2,1-5H3 |
| InChI Key | CDUMXRCATAAWBT-UHFFFAOYSA-N |
| Canonical SMILES | CCOC(CC(C)C)OCC(C)C |
| Molecular Formula | C11H24O2 |
| Wikipedia | 1-isobutoxy-1-ethoxy-3-methylbutane |
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+ | 0.9562 |
| Human Intestinal Absorption | HIA+ | 0.9912 |
| Caco-2 Permeability | Caco2+ | 0.6524 |
| P-glycoprotein Substrate | Non-substrate | 0.7425 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8185 |
| Non-inhibitor | 0.9030 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9119 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5877 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8869 |
| CYP450 2D6 Substrate | Non-substrate | 0.8859 |
| CYP450 3A4 Substrate | Non-substrate | 0.6386 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8266 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9271 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9293 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9179 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9574 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8352 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9232 |
| Non-inhibitor | 0.8499 | |
| AMES Toxicity | Non AMES toxic | 0.8920 |
| Carcinogens | Carcinogens | 0.8046 |
| Fish Toxicity | High FHMT | 0.7827 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.7652 |
| Honey Bee Toxicity | High HBT | 0.8051 |
| Biodegradation | Not ready biodegradable | 0.5079 |
| Acute Oral Toxicity | III | 0.7839 |
| Carcinogenicity (Three-class) | Non-required | 0.5436 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.6755 | LogS |
| Caco-2 Permeability | 1.0677 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5908 | LD50, mol/kg |
| Fish Toxicity | 2.0488 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.6265 | 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