1,1-Dimethoxypentane
General Information
| Chemical name | 1,1-Dimethoxypentane |
| CAS number | 26450-58-8 |
| Flavouring type | substances |
| FL No. | 06.075 |
| 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 | 117799 |
| IUPAC Name | 1,1-dimethoxypentane |
| InChI | InChI=1S/C7H16O2/c1-4-5-6-7(8-2)9-3/h7H,4-6H2,1-3H3 |
| InChI Key | VMOZJXZMOQSSMH-UHFFFAOYSA-N |
| Canonical SMILES | CCCCC(OC)OC |
| Molecular Formula | C7H16O2 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 132.203 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 5 |
| Complexity | 50.9 |
| CACTVS Substructure Key Fingerprint | A A A D c e B g 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 C A 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 I A A A A g A A A E A A A A A A C 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 | 18.5 |
| Monoisotopic Mass | 132.115 |
| Exact Mass | 132.115 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| 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+ | 0.9866 |
| Human Intestinal Absorption | HIA+ | 0.9742 |
| Caco-2 Permeability | Caco2+ | 0.7701 |
| P-glycoprotein Substrate | Non-substrate | 0.7696 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8728 |
| Non-inhibitor | 0.8990 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9117 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4137 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8485 |
| CYP450 2D6 Substrate | Non-substrate | 0.8658 |
| CYP450 3A4 Substrate | Non-substrate | 0.6014 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7647 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9366 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9500 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9277 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9850 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9045 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9127 |
| Non-inhibitor | 0.9196 | |
| AMES Toxicity | Non AMES toxic | 0.8919 |
| Carcinogens | Carcinogens | 0.6381 |
| Fish Toxicity | Low FHMT | 0.6936 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8366 |
| Honey Bee Toxicity | High HBT | 0.8223 |
| Biodegradation | Ready biodegradable | 0.8066 |
| Acute Oral Toxicity | III | 0.9357 |
| Carcinogenicity (Three-class) | Non-required | 0.6444 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.0390 | LogS |
| Caco-2 Permeability | 1.3379 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4564 | LD50, mol/kg |
| Fish Toxicity | 1.9034 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.9245 | 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