Furfuryl isobutyrate
General Information
| Chemical name | Furfuryl isobutyrate |
| CAS number | 6270-55-9 |
| COE number | 10641 |
| Flavouring type | substances |
| FL No. | 13.133 |
| 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 | 80454 |
| IUPAC Name | furan-2-ylmethyl 2-methylpropanoate |
| InChI | InChI=1S/C9H12O3/c1-7(2)9(10)12-6-8-4-3-5-11-8/h3-5,7H,6H2,1-2H3 |
| InChI Key | SZWUNATWHPNXKD-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)C(=O)OCC1=CC=CO1 |
| Molecular Formula | C9H12O3 |
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 | 4 |
| Complexity | 154.0 |
| 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 D Q 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 A 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 |
| XLogP3 | None |
| XLogP3-AA | 1.8 |
| 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+ | 0.9924 |
| Caco-2 Permeability | Caco2+ | 0.6087 |
| P-glycoprotein Substrate | Non-substrate | 0.7065 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6536 |
| Non-inhibitor | 0.6472 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8424 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8444 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8438 |
| CYP450 2D6 Substrate | Non-substrate | 0.8956 |
| CYP450 3A4 Substrate | Non-substrate | 0.5906 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5721 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6972 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9324 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7418 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9439 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5453 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9871 |
| Non-inhibitor | 0.9137 | |
| AMES Toxicity | AMES toxic | 0.5522 |
| Carcinogens | Non-carcinogens | 0.6761 |
| Fish Toxicity | Low FHMT | 0.5937 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9278 |
| Honey Bee Toxicity | High HBT | 0.7227 |
| Biodegradation | Ready biodegradable | 0.9052 |
| Acute Oral Toxicity | III | 0.5379 |
| Carcinogenicity (Three-class) | Non-required | 0.5115 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.6332 | LogS |
| Caco-2 Permeability | 0.9719 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6558 | LD50, mol/kg |
| Fish Toxicity | 1.4300 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.3581 | 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 - Carboxylic acid ester - Oxacycle - 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 heteroaromatic compounds. These are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. |
From ClassyFire