ISOPROPENYL ACETATE
Relevant Data
Flavouring Substances Approved by European Union:
General Information
| Mainterm | ISOPROPENYL ACETATE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 108-22-5 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7916 |
| IUPAC Name | prop-1-en-2-yl acetate |
| InChI | InChI=1S/C5H8O2/c1-4(2)7-5(3)6/h1H2,2-3H3 |
| InChI Key | HETCEOQFVDFGSY-UHFFFAOYSA-N |
| Canonical SMILES | CC(=C)OC(=O)C |
| Molecular Formula | C5H8O2 |
| Wikipedia | isopropenyl acetate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 100.117 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 94.3 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g M 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 A A A A A A A A A G g A A A A A A C A S A g A A C C A A A B A C I A A D S C A A A C A A A A A A A A A A A A A A A A A A A A Q A 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 A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 26.3 |
| Monoisotopic Mass | 100.052 |
| Exact Mass | 100.052 |
| XLogP3 | None |
| XLogP3-AA | 1.0 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| 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+ | 0.9621 |
| Human Intestinal Absorption | HIA+ | 0.9900 |
| Caco-2 Permeability | Caco2+ | 0.6588 |
| P-glycoprotein Substrate | Non-substrate | 0.8040 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7769 |
| Non-inhibitor | 0.9407 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9178 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6894 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8656 |
| CYP450 2D6 Substrate | Non-substrate | 0.9349 |
| CYP450 3A4 Substrate | Non-substrate | 0.6659 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8345 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9338 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9611 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8288 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8900 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7814 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9502 |
| Non-inhibitor | 0.9708 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Carcinogens | 0.6917 |
| Fish Toxicity | High FHMT | 0.8023 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7523 |
| Honey Bee Toxicity | High HBT | 0.9091 |
| Biodegradation | Ready biodegradable | 0.9033 |
| Acute Oral Toxicity | III | 0.8182 |
| Carcinogenicity (Three-class) | Non-required | 0.6372 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.1466 | LogS |
| Caco-2 Permeability | 1.3279 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5546 | LD50, mol/kg |
| Fish Toxicity | 1.5260 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.6148 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Carboxylic acid derivatives |
| Intermediate Tree Nodes | Carboxylic acid esters |
| Direct Parent | Enol esters |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Enol ester - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as enol esters. These are ester derivatives of enols. They have the general formula RC=COC(=O)R' where R, R' = H or organyl group. |
From ClassyFire