PROPYL 2-FUROATE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | PROPYL FURAN-2-CARBOXYLATE, n-PROPYL PYROMUCATE |
| Chemical Names: | 2-FUROIC ACID, PROPYL ESTER |
| CAS number: | 615-10-1 |
| COE number: | 359 |
| JECFA number: | 747 |
| FEMA number: | 2946 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2000 |
| ADI: | 0-0.5 mg/kg bw |
| Comments: | No safety concern at current levels of intake when used as a flavouring agent. A group ADI of 0-0.5 mg/kg bw was established at the fifty-fifth meeting (2000) for furfural, furfuryl alcohol, furfuryl acetate, furfuryl propionate, furfuryl pentanoate, furfuryl octanoate, furfuryl 3-methylbutanoate, methyl 2-furoate, propyl 2-furoate, amyl 2-furoate, hexyl 2-furoate, and octyl 2-furoate. |
| Report: | TRS 901-JECFA 55/37 |
| Tox Monograph: | FAS 46-JECFA 55/137 |
| Specification: | COMPENDIUM ADDENDUM 8/FNP 52 Add.8/174 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 11982 |
| IUPAC Name | propyl furan-2-carboxylate |
| InChI | InChI=1S/C8H10O3/c1-2-5-11-8(9)7-4-3-6-10-7/h3-4,6H,2,5H2,1H3 |
| InChI Key | HSCVIIISAAEVQT-UHFFFAOYSA-N |
| Canonical SMILES | CCCOC(=O)C1=CC=CO1 |
| Molecular Formula | C8H10O3 |
| Wikipedia | propyl 2-furoate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 154.165 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Complexity | 133.0 |
| 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 | 154.063 |
| Exact Mass | 154.063 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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+ | 0.9803 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.6482 |
| P-glycoprotein Substrate | Non-substrate | 0.6663 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6726 |
| Non-inhibitor | 0.6762 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8321 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6901 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8263 |
| CYP450 2D6 Substrate | Non-substrate | 0.8764 |
| CYP450 3A4 Substrate | Non-substrate | 0.6612 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7757 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6828 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9430 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5874 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9613 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5133 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9577 |
| Non-inhibitor | 0.9234 | |
| AMES Toxicity | Non AMES toxic | 0.8366 |
| Carcinogens | Non-carcinogens | 0.7817 |
| Fish Toxicity | Low FHMT | 0.6122 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9920 |
| Honey Bee Toxicity | High HBT | 0.6756 |
| Biodegradation | Ready biodegradable | 0.9770 |
| Acute Oral Toxicity | III | 0.8478 |
| Carcinogenicity (Three-class) | Warning | 0.4925 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.4920 | LogS |
| Caco-2 Permeability | 1.1947 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8659 | LD50, mol/kg |
| Fish Toxicity | 1.5375 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4387 | 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