3-OXOBUTANAL, DIMETHYL ACETAL
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 3-OXOBUTANAL, DIMETHYL ACETAL |
| Doc Type | NIL |
| CAS Reg.No.(or other ID) | 5436-21-5 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 228548 |
| IUPAC Name | 4,4-dimethoxybutan-2-one |
| InChI | InChI=1S/C6H12O3/c1-5(7)4-6(8-2)9-3/h6H,4H2,1-3H3 |
| InChI Key | PJCCSZUMZMCWSX-UHFFFAOYSA-N |
| Canonical SMILES | CC(=O)CC(OC)OC |
| Molecular Formula | C6H12O3 |
| Wikipedia | 4,4-dimethoxy-2-butanone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 132.159 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Complexity | 86.3 |
| CACTVS Substructure Key Fingerprint | A A A D c c 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 S w g A M C C A A A B A A I A I A Q A A A A A A A A A A A A A A E A A A A Q A A Q A A A A g A A A E 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 = = |
| Topological Polar Surface Area | 35.5 |
| Monoisotopic Mass | 132.079 |
| Exact Mass | 132.079 |
| XLogP3 | None |
| XLogP3-AA | -0.3 |
| 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+ | 0.9770 |
| Human Intestinal Absorption | HIA+ | 0.9889 |
| Caco-2 Permeability | Caco2+ | 0.6585 |
| P-glycoprotein Substrate | Non-substrate | 0.7636 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8077 |
| Non-inhibitor | 0.8250 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9151 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7748 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8474 |
| CYP450 2D6 Substrate | Non-substrate | 0.8914 |
| CYP450 3A4 Substrate | Non-substrate | 0.6479 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8931 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9493 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9583 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9287 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9830 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9203 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9717 |
| Non-inhibitor | 0.9757 | |
| AMES Toxicity | Non AMES toxic | 0.9098 |
| Carcinogens | Carcinogens | 0.6528 |
| Fish Toxicity | High FHMT | 0.5999 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8273 |
| Honey Bee Toxicity | High HBT | 0.8669 |
| Biodegradation | Ready biodegradable | 0.7625 |
| Acute Oral Toxicity | III | 0.6868 |
| Carcinogenicity (Three-class) | Non-required | 0.6331 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.9070 | LogS |
| Caco-2 Permeability | 1.0632 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4346 | LD50, mol/kg |
| Fish Toxicity | 1.7535 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.7185 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Ketones |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Ketone - Acetal - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. |
From ClassyFire