2-Butylfuran
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 2-Butylfuran |
| CAS number | 4466-24-4 |
| COE number | 10927 |
| JECFA number | 1490 |
| Flavouring type | substances |
| FL No. | 13.103 |
| 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 | 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