2-BUTYLFURAN
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Chemical Names: | 2-BUTYLFURAN |
| CAS number: | 4466-24-4 |
| COE number: | 13103 |
| JECFA number: | 1490 |
| FEMA number: | 4081 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2012 |
| Specs Code: | M |
| Comments: | The Committee concluded that the Procedure could not be applied to this group because of unresolved toxicological concerns. Studies that could assist in the safety evaluation include investigations of the influence of the nature and position of furan ring substitutions on metabolism and covalent binding to macromolecules, demonstration of the ring opening and reactivity of the resulting products. Depending on the findings, additional genotoxicity or other studies might be needed. |
| Report: | TRS 974-JECFA 76 |
| Specification: | Compendium of FAO food additive specifications |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 20534 |
| IUPAC Name | 2-butylfuran |
| InChI | InChI=1S/C8H12O/c1-2-3-5-8-6-4-7-9-8/h4,6-7H,2-3,5H2,1H3 |
| InChI Key | NWZIYQNUCXUJJJ-UHFFFAOYSA-N |
| Canonical SMILES | CCCCC1=CC=CO1 |
| Molecular Formula | C8H12O |
| Wikipedia | 2-butylfuran |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 124.183 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 3 |
| Complexity | 71.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w I A A A A A A A A A A A A A A A A A A A A S A A A A A A A A A A A A A A A A A B g A A A G g A A A A A A C A S g k A I y B I A A B E C I A K h S g A A C C A A k I A A I i A E G C M g M J j K E N R q C G S C k w B E I q Y e I y K 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 = = |
| Topological Polar Surface Area | 13.1 |
| Monoisotopic Mass | 124.089 |
| Exact Mass | 124.089 |
| 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+ | 0.9913 |
| Human Intestinal Absorption | HIA+ | 0.9971 |
| Caco-2 Permeability | Caco2+ | 0.7484 |
| P-glycoprotein Substrate | Non-substrate | 0.6453 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8272 |
| Non-inhibitor | 0.8175 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8150 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.3819 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7804 |
| CYP450 2D6 Substrate | Non-substrate | 0.8254 |
| CYP450 3A4 Substrate | Non-substrate | 0.7080 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6323 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8569 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9181 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5000 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9648 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6108 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.6867 |
| Non-inhibitor | 0.9125 | |
| AMES Toxicity | Non AMES toxic | 0.9588 |
| Carcinogens | Non-carcinogens | 0.7013 |
| Fish Toxicity | Low FHMT | 0.5814 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9536 |
| Honey Bee Toxicity | High HBT | 0.6848 |
| Biodegradation | Ready biodegradable | 0.8005 |
| Acute Oral Toxicity | III | 0.7341 |
| Carcinogenicity (Three-class) | Warning | 0.4110 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.8143 | LogS |
| Caco-2 Permeability | 1.4929 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8275 | LD50, mol/kg |
| Fish Toxicity | 1.5930 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1337 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Heteroaromatic compounds |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Heteroaromatic compounds |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Heteroaromatic compound - Furan - Oxacycle - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as heteroaromatic compounds. These are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. |
From ClassyFire