1,1-Di-isobutoxypentane
General Information
| Chemical name | 1,1-Di-isobutoxypentane |
| CAS number | 13262-27-6 |
| COE number | 10026 |
| Flavouring type | substances |
| FL No. | 06.054 |
| 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 | 53421444 |
| IUPAC Name | 1,1-bis(2-methylpropoxy)pentane |
| InChI | InChI=1S/C13H28O2/c1-6-7-8-13(14-9-11(2)3)15-10-12(4)5/h11-13H,6-10H2,1-5H3 |
| InChI Key | UIKYMLFYSKUGGI-UHFFFAOYSA-N |
| Canonical SMILES | CCCCC(OCC(C)C)OCC(C)C |
| Molecular Formula | C13H28O2 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 216.365 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 9 |
| Complexity | 121.0 |
| 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 I A A A A i A A A E A A A E 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 | 216.209 |
| Exact Mass | 216.209 |
| XLogP3 | None |
| XLogP3-AA | 4.5 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| 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+ | 0.9491 |
| Human Intestinal Absorption | HIA+ | 0.9914 |
| Caco-2 Permeability | Caco2+ | 0.7128 |
| P-glycoprotein Substrate | Non-substrate | 0.6654 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8763 |
| Non-inhibitor | 0.9051 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8732 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5421 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8660 |
| CYP450 2D6 Substrate | Non-substrate | 0.8593 |
| CYP450 3A4 Substrate | Non-substrate | 0.6270 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7986 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9142 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9394 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8902 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9732 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8654 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8706 |
| Non-inhibitor | 0.8908 | |
| AMES Toxicity | Non AMES toxic | 0.9342 |
| Carcinogens | Carcinogens | 0.6929 |
| Fish Toxicity | High FHMT | 0.9055 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9747 |
| Honey Bee Toxicity | High HBT | 0.8027 |
| Biodegradation | Ready biodegradable | 0.5354 |
| Acute Oral Toxicity | III | 0.8969 |
| Carcinogenicity (Three-class) | Non-required | 0.5915 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.2364 | LogS |
| Caco-2 Permeability | 1.2623 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7012 | LD50, mol/kg |
| Fish Toxicity | 1.4580 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4922 | 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