1-ETHOXY-3-METHYL-2-BUTENE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 1-ETHOXY-3-METHYL-2-BUTENE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 22094-00-4 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5463936 |
| IUPAC Name | 1-ethoxy-3-methylbut-2-ene |
| InChI | InChI=1S/C7H14O/c1-4-8-6-5-7(2)3/h5H,4,6H2,1-3H3 |
| InChI Key | HPMSQLYFMOOLKS-UHFFFAOYSA-N |
| Canonical SMILES | CCOCC=C(C)C |
| Molecular Formula | C7H14O |
| Wikipedia | ethyl 3-methyl-2-butenyl ether |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 114.188 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 3 |
| Complexity | 70.5 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g 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 A A A A A A A A A A A A A G g A A A A A A D A C g g A I C A A A A B A C A A i B C A A A A A A A A A A A A C A A A A A A A B A A A I Q A C 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 A A A A A A A = = |
| Topological Polar Surface Area | 9.2 |
| Monoisotopic Mass | 114.104 |
| Exact Mass | 114.104 |
| XLogP3 | None |
| XLogP3-AA | 1.9 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| 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+ | 0.8969 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.6651 |
| P-glycoprotein Substrate | Substrate | 0.5064 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6771 |
| Non-inhibitor | 0.8956 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8594 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5548 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8644 |
| CYP450 2D6 Substrate | Non-substrate | 0.8394 |
| CYP450 3A4 Substrate | Non-substrate | 0.5806 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7654 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8997 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9269 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8619 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9773 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7201 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8519 |
| Non-inhibitor | 0.9084 | |
| AMES Toxicity | Non AMES toxic | 0.7842 |
| Carcinogens | Carcinogens | 0.7850 |
| Fish Toxicity | High FHMT | 0.8338 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.5947 |
| Honey Bee Toxicity | High HBT | 0.8976 |
| Biodegradation | Ready biodegradable | 0.5783 |
| Acute Oral Toxicity | III | 0.9264 |
| Carcinogenicity (Three-class) | Non-required | 0.4864 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.0727 | LogS |
| Caco-2 Permeability | 1.4367 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8422 | LD50, mol/kg |
| Fish Toxicity | 1.7374 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.6173 | 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 | Dialkyl ethers |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Dialkyl ether - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups. |
From ClassyFire