1,1-Diethoxy-2-methylbutane
General Information
| Chemical name | 1,1-Diethoxy-2-methylbutane |
| CAS number | 3658-94-4 |
| COE number | 10013 |
| Flavouring type | substances |
| FL No. | 06.057 |
| 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 | 568501 |
| IUPAC Name | 1,1-diethoxy-2-methylbutane |
| InChI | InChI=1S/C9H20O2/c1-5-8(4)9(10-6-2)11-7-3/h8-9H,5-7H2,1-4H3 |
| InChI Key | PAPSQZAQCBGYCJ-UHFFFAOYSA-N |
| Canonical SMILES | CCC(C)C(OCC)OCC |
| Molecular Formula | C9H20O2 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 160.257 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 6 |
| Complexity | 77.6 |
| 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 | 160.146 |
| Exact Mass | 160.146 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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+ | 0.9702 |
| Human Intestinal Absorption | HIA+ | 0.9897 |
| Caco-2 Permeability | Caco2+ | 0.6955 |
| P-glycoprotein Substrate | Non-substrate | 0.8119 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8753 |
| Non-inhibitor | 0.7582 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9054 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4787 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8805 |
| CYP450 2D6 Substrate | Non-substrate | 0.8859 |
| CYP450 3A4 Substrate | Non-substrate | 0.7006 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8173 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9370 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9362 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9403 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9758 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8201 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9299 |
| Non-inhibitor | 0.9157 | |
| AMES Toxicity | Non AMES toxic | 0.8922 |
| Carcinogens | Carcinogens | 0.8186 |
| Fish Toxicity | High FHMT | 0.5477 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8789 |
| Honey Bee Toxicity | High HBT | 0.8290 |
| Biodegradation | Ready biodegradable | 0.6619 |
| Acute Oral Toxicity | III | 0.6843 |
| Carcinogenicity (Three-class) | Non-required | 0.5773 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.6513 | LogS |
| Caco-2 Permeability | 1.2002 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.3167 | LD50, mol/kg |
| Fish Toxicity | 2.0996 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.7502 | 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