PROPYLENEGLYCOL MONOHEXANOATE (MIXTURE OF ISOMERS)
Relevant Data
Food Additives Approved in the United States
General Information
| CAS number: | 39556-41-7; 170678-49-6 |
| JECFA number: | 1983 |
| FEMA number: | 4469 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2010 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Specs Code: | N |
| Report: | TRS 960-JECFA 73/71 |
| Specification: | Compendium of FAO food additive specifications |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6435825 |
| IUPAC Name | propyl (Z)-3-(furan-2-yl)prop-2-enoate |
| InChI | InChI=1S/C10H12O3/c1-2-7-13-10(11)6-5-9-4-3-8-12-9/h3-6,8H,2,7H2,1H3/b6-5- |
| InChI Key | RRFBKGHLBNBFGL-WAYWQWQTSA-N |
| Canonical SMILES | CCCOC(=O)C=CC1=CC=CO1 |
| Molecular Formula | C10H12O3 |
| Wikipedia | propyl 2-furanacrylate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 180.203 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 5 |
| Complexity | 187.0 |
| 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 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 a I 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 A A A = = |
| Topological Polar Surface Area | 39.4 |
| Monoisotopic Mass | 180.079 |
| Exact Mass | 180.079 |
| XLogP3 | None |
| XLogP3-AA | 2.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| 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+ | 0.9823 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.6968 |
| P-glycoprotein Substrate | Non-substrate | 0.6470 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6749 |
| Non-inhibitor | 0.7038 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8259 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5026 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7945 |
| CYP450 2D6 Substrate | Non-substrate | 0.8822 |
| CYP450 3A4 Substrate | Non-substrate | 0.6514 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7207 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7484 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9326 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5633 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9357 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6352 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8944 |
| Non-inhibitor | 0.9441 | |
| AMES Toxicity | Non AMES toxic | 0.8248 |
| Carcinogens | Non-carcinogens | 0.7631 |
| Fish Toxicity | High FHMT | 0.6859 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9994 |
| Honey Bee Toxicity | High HBT | 0.7538 |
| Biodegradation | Ready biodegradable | 0.9711 |
| Acute Oral Toxicity | III | 0.8847 |
| Carcinogenicity (Three-class) | Non-required | 0.4323 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.2806 | LogS |
| Caco-2 Permeability | 1.2781 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1539 | LD50, mol/kg |
| Fish Toxicity | 0.7426 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.9977 | 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 - Furan - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Heteroaromatic compound - Carboxylic acid ester - Organoheterocyclic compound - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Oxacycle - Carbonyl group - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - 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