Hexyl methyl ether
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Hexyl methyl ether |
| CAS number | 4747-07-3 |
| Flavouring type | substances |
| FL No. | 03.016 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 78484 |
| IUPAC Name | 1-methoxyhexane |
| InChI | InChI=1S/C7H16O/c1-3-4-5-6-7-8-2/h3-7H2,1-2H3 |
| InChI Key | ICBJCVRQDSQPGI-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCCOC |
| Molecular Formula | C7H16O |
| Wikipedia | methyl hexyl ether |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 116.204 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 5 |
| Complexity | 35.4 |
| CACTVS Substructure Key Fingerprint | A A A D c e 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 C A C g g A I C A 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 A A A I A A A A A A A A E A A A A A A G A Q 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 | 116.12 |
| Exact Mass | 116.12 |
| XLogP3 | None |
| XLogP3-AA | 2.4 |
| 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+ | 0.9909 |
| Human Intestinal Absorption | HIA+ | 0.9952 |
| Caco-2 Permeability | Caco2+ | 0.7696 |
| P-glycoprotein Substrate | Non-substrate | 0.5953 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8585 |
| Non-inhibitor | 0.8729 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8032 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4459 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8751 |
| CYP450 2D6 Substrate | Non-substrate | 0.8111 |
| CYP450 3A4 Substrate | Non-substrate | 0.6050 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6765 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9442 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9414 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9349 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9820 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9188 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7440 |
| Non-inhibitor | 0.7223 | |
| AMES Toxicity | Non AMES toxic | 0.8979 |
| Carcinogens | Carcinogens | 0.5638 |
| Fish Toxicity | High FHMT | 0.6215 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8568 |
| Honey Bee Toxicity | High HBT | 0.7344 |
| Biodegradation | Ready biodegradable | 0.8094 |
| Acute Oral Toxicity | III | 0.8563 |
| Carcinogenicity (Three-class) | Non-required | 0.6865 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.3114 | LogS |
| Caco-2 Permeability | 1.3072 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5064 | LD50, mol/kg |
| Fish Toxicity | 1.0278 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1760 | 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