VALERALDEHYDE DIBUTYL ACETAL
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | VALERALDEHYDE DIBUTYL ACETAL |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 13112-65-7 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 22011445 |
| IUPAC Name | 1,1-dibutoxypentane |
| InChI | InChI=1S/C13H28O2/c1-4-7-10-13(14-11-8-5-2)15-12-9-6-3/h13H,4-12H2,1-3H3 |
| InChI Key | LDJYPEMHNQONGS-UHFFFAOYSA-N |
| Canonical SMILES | CCCCC(OCCCC)OCCCC |
| Molecular Formula | C13H28O2 |
| Wikipedia | valeraldehyde dibutyl acetal |
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 | 11 |
| Complexity | 105.0 |
| 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 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 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 | 4.4 |
| 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+ | 0.9653 |
| Human Intestinal Absorption | HIA+ | 0.9883 |
| Caco-2 Permeability | Caco2+ | 0.7396 |
| P-glycoprotein Substrate | Non-substrate | 0.6975 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8827 |
| Non-inhibitor | 0.8821 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8693 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4855 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8677 |
| CYP450 2D6 Substrate | Non-substrate | 0.8656 |
| CYP450 3A4 Substrate | Non-substrate | 0.6647 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7616 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9131 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9330 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8802 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9521 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8296 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8229 |
| Non-inhibitor | 0.8834 | |
| AMES Toxicity | Non AMES toxic | 0.9111 |
| Carcinogens | Carcinogens | 0.6796 |
| Fish Toxicity | High FHMT | 0.8025 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9635 |
| Honey Bee Toxicity | High HBT | 0.7985 |
| Biodegradation | Ready biodegradable | 0.5246 |
| Acute Oral Toxicity | III | 0.8664 |
| Carcinogenicity (Three-class) | Non-required | 0.6132 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.8490 | LogS |
| Caco-2 Permeability | 1.2808 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6707 | LD50, mol/kg |
| Fish Toxicity | 1.4421 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5292 | 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