Butyl 2-furoate
General Information
| Chemical name | Butyl 2-furoate |
| CAS number | 583-33-5 |
| Flavouring type | substances |
| FL No. | 13.102 |
| 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 | 11409 |
| IUPAC Name | butyl furan-2-carboxylate |
| InChI | InChI=1S/C9H12O3/c1-2-3-6-12-9(10)8-5-4-7-11-8/h4-5,7H,2-3,6H2,1H3 |
| InChI Key | PAMQYEWNNPDBLM-UHFFFAOYSA-N |
| Canonical SMILES | CCCCOC(=O)C1=CC=CO1 |
| Molecular Formula | C9H12O3 |
| Wikipedia | butyl 2-furoate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 168.192 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 5 |
| Complexity | 145.0 |
| 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 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 D I A A B E C I A K j S i A I C C A A k I A A I i A F G C M g N J j K E N R 6 C G S C k w B E K q Y a I J g g 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 | 39.4 |
| Monoisotopic Mass | 168.079 |
| Exact Mass | 168.079 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| 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+ | 0.9809 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.6570 |
| P-glycoprotein Substrate | Non-substrate | 0.6008 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6882 |
| Non-inhibitor | 0.7438 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8078 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6666 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8136 |
| CYP450 2D6 Substrate | Non-substrate | 0.8603 |
| CYP450 3A4 Substrate | Non-substrate | 0.6525 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7599 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6896 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9412 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5676 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9530 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5754 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9663 |
| Non-inhibitor | 0.9182 | |
| AMES Toxicity | Non AMES toxic | 0.7845 |
| Carcinogens | Non-carcinogens | 0.7940 |
| Fish Toxicity | High FHMT | 0.6348 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9862 |
| Honey Bee Toxicity | High HBT | 0.6767 |
| Biodegradation | Ready biodegradable | 0.9726 |
| Acute Oral Toxicity | III | 0.8472 |
| Carcinogenicity (Three-class) | Non-required | 0.4664 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.9689 | LogS |
| Caco-2 Permeability | 1.1841 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8784 | LD50, mol/kg |
| Fish Toxicity | 1.3571 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5247 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Furans |
| Subclass | Furoic acid and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Furoic acid esters |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Furoic acid ester - Heteroaromatic compound - Carboxylic acid ester - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as furoic acid esters. These are ester derivatives of furoic acid. |
From ClassyFire