2-BUTYL-5- OR 6-KETO-1,4-DIOXANE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Chemical Names: | 2-BUTYL-5- OR 6-KETO-1,4-DIOXANE |
| CAS number: | 65504-95-2 |
| COE number: | 13028 |
| JECFA number: | 1484 |
| FEMA number: | 2204 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2005 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 934-JECFA 65/36 |
| Tox Monograph: | FAS 56-JECFA 65 |
| Specification: | COMPENDIUM ADDENDUM 13/FNP 52 Add. 13/55 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 24847851 |
| IUPAC Name | 5-butyl-1,4-dioxan-2-one |
| InChI | InChI=1S/C8H14O3/c1-2-3-4-7-5-11-8(9)6-10-7/h7H,2-6H2,1H3 |
| InChI Key | DVBUFRRUKPQWBU-UHFFFAOYSA-N |
| Canonical SMILES | CCCCC1COC(=O)CO1 |
| Molecular Formula | C8H14O3 |
| Wikipedia | 5-butyl-1,4-dioxan-2-one |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 158.197 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Complexity | 133.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c 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 k 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 B S g g A I C C A A A B A A I A A C Q C A I A A A A A A A A A A A B A A A A B A A I A A A Q C A A A E A A A C A A G A Q 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 | 158.094 |
| Exact Mass | 158.094 |
| XLogP3 | None |
| XLogP3-AA | 1.6 |
| 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+ | 0.8946 |
| Human Intestinal Absorption | HIA+ | 0.9916 |
| Caco-2 Permeability | Caco2+ | 0.6893 |
| P-glycoprotein Substrate | Non-substrate | 0.5151 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7850 |
| Non-inhibitor | 0.9609 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7917 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7505 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8553 |
| CYP450 2D6 Substrate | Non-substrate | 0.8208 |
| CYP450 3A4 Substrate | Non-substrate | 0.6590 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7163 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9110 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9343 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7538 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9797 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9419 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9053 |
| Non-inhibitor | 0.9158 | |
| AMES Toxicity | Non AMES toxic | 0.8870 |
| Carcinogens | Non-carcinogens | 0.9167 |
| Fish Toxicity | Low FHMT | 0.5469 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9378 |
| Honey Bee Toxicity | High HBT | 0.6343 |
| Biodegradation | Not ready biodegradable | 0.5752 |
| Acute Oral Toxicity | III | 0.8584 |
| Carcinogenicity (Three-class) | Non-required | 0.5729 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.2641 | LogS |
| Caco-2 Permeability | 1.2365 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5265 | LD50, mol/kg |
| Fish Toxicity | 2.2920 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0802 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Dioxanes |
| Subclass | 1,4-dioxanes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 1,4-dioxanes |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Para-dioxane - Lactone - Carboxylic acid ester - Oxacycle - Monocarboxylic acid or derivatives - Ether - Dialkyl ether - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as 1,4-dioxanes. These are organic compounds containing 1,4-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 4. |
From ClassyFire