Isobutyl 3-(2-furyl)propionate
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Isobutyl 3-(2-furyl)propionate |
| CAS number | 105-01-1 |
| COE number | 2093 |
| JECFA number | 1514 |
| Flavouring type | substances |
| FL No. | 13.024 |
| 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 | 7733 |
| IUPAC Name | 2-methylpropyl 3-(furan-2-yl)propanoate |
| InChI | InChI=1S/C11H16O3/c1-9(2)8-14-11(12)6-5-10-4-3-7-13-10/h3-4,7,9H,5-6,8H2,1-2H3 |
| InChI Key | SVDPTFHRRNUNRS-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)COC(=O)CCC1=CC=CO1 |
| Molecular Formula | C11H16O3 |
| Wikipedia | isobutyl-2-furanpropionate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 196.246 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 6 |
| Complexity | 177.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e 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 D Q S g k A I y D I A A B E C I A K j S i 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 f L y C 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 | 39.4 |
| Monoisotopic Mass | 196.11 |
| Exact Mass | 196.11 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| 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+ | 0.9644 |
| Human Intestinal Absorption | HIA+ | 0.9965 |
| Caco-2 Permeability | Caco2+ | 0.6676 |
| P-glycoprotein Substrate | Non-substrate | 0.6456 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7828 |
| Inhibitor | 0.5176 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7893 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8005 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8390 |
| CYP450 2D6 Substrate | Non-substrate | 0.8632 |
| CYP450 3A4 Substrate | Non-substrate | 0.5801 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5768 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6598 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9003 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6195 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9338 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6240 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9010 |
| Non-inhibitor | 0.9049 | |
| AMES Toxicity | Non AMES toxic | 0.8389 |
| Carcinogens | Non-carcinogens | 0.7681 |
| Fish Toxicity | High FHMT | 0.8893 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9980 |
| Honey Bee Toxicity | High HBT | 0.7255 |
| Biodegradation | Ready biodegradable | 0.9020 |
| Acute Oral Toxicity | III | 0.7929 |
| Carcinogenicity (Three-class) | Non-required | 0.5563 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.9086 | LogS |
| Caco-2 Permeability | 1.2553 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9715 | LD50, mol/kg |
| Fish Toxicity | 0.8012 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5176 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty acid esters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fatty acid esters |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Fatty acid ester - Heteroaromatic compound - Furan - Carboxylic acid ester - Oxacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. |
From ClassyFire