Hexyl 2-Furoate
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Basic Info
| Common Name | Hexyl 2-Furoate(F08212) |
| 2D Structure | |
| FRCD ID | F08212 |
| CAS Number | 39251-86-0 |
| PubChem CID | 61984 |
| Formula | C11H16O3 |
| IUPAC Name | hexyl furan-2-carboxylate |
| InChI Key | KMLFVAGUWNPADU-UHFFFAOYSA-N |
| InChI | InChI=1S/C11H16O3/c1-2-3-4-5-8-14-11(12)10-7-6-9-13-10/h6-7,9H,2-5,8H2,1H3 |
| Canonical SMILES | CCCCCCOC(=O)C1=CC=CO1 |
| Isomeric SMILES | CCCCCCOC(=O)C1=CC=CO1 |
| Wikipedia | Hexyl 2-Furoate |
| Synonyms |
Hexyl 2-furoate
Hexyl furoate
39251-86-0
hexyl furan-2-carboxylate
Hexyl 2-furancarboxylate
2-Furancarboxylic acid, hexyl ester
UNII-664Q8652YP
2-Furancarboxylic acid,hexyl ester
664Q8652YP
Fema 2571
|
| Classifies |
Food Additive
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| 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. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 196.246 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 7 |
| Complexity | 168 |
| Monoisotopic Mass | 196.11 |
| Exact Mass | 196.11 |
| XLogP | 3.5 |
| 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 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9795 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.6602 |
| P-glycoprotein Substrate | Non-substrate | 0.5508 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6564 |
| Inhibitor | 0.5322 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7738 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6026 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8388 |
| CYP450 2D6 Substrate | Non-substrate | 0.8449 |
| CYP450 3A4 Substrate | Non-substrate | 0.6216 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6026 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6373 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9090 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5232 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9033 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5339 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9393 |
| Non-inhibitor | 0.7567 | |
| AMES Toxicity | Non AMES toxic | 0.9032 |
| Carcinogens | Non-carcinogens | 0.8062 |
| Fish Toxicity | High FHMT | 0.8808 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9985 |
| Honey Bee Toxicity | High HBT | 0.6489 |
| Biodegradation | Ready biodegradable | 0.9361 |
| Acute Oral Toxicity | III | 0.8053 |
| Carcinogenicity (Three-class) | Non-required | 0.5416 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.1609 | LogS |
| Caco-2 Permeability | 1.0005 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5832 | LD50, mol/kg |
| Fish Toxicity | 1.1011 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.1982 | pIGC50, ug/L |