Isopropyl crotonate
Relevant Data
Food Additives Approved by WHO:
General Information
| Chemical name | Isopropyl crotonate |
| CAS number | 6284-46-4 |
| COE number | 10729 |
| Flavouring type | substances |
| FL No. | 09.603 |
| 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 | 5354359 |
| IUPAC Name | propan-2-yl (E)-but-2-enoate |
| InChI | InChI=1S/C7H12O2/c1-4-5-7(8)9-6(2)3/h4-6H,1-3H3/b5-4+ |
| InChI Key | AABBHSMFGKYLKE-SNAWJCMRSA-N |
| Canonical SMILES | CC=CC(=O)OC(C)C |
| Molecular Formula | C7H12O2 |
| Wikipedia | (E)-isopropyl crotonate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 128.171 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Complexity | 114.0 |
| 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 B S g g A I C C A A A B A C I A C D S C A A A A A A A A A A I C A A A A E A A B A A A I Q A C E A A A A A A A I Y 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 | 128.084 |
| Exact Mass | 128.084 |
| XLogP3 | None |
| XLogP3-AA | 1.7 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| 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+ | 0.9719 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.6533 |
| P-glycoprotein Substrate | Non-substrate | 0.8080 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8237 |
| Non-inhibitor | 0.8683 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9380 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7159 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8098 |
| CYP450 2D6 Substrate | Non-substrate | 0.9192 |
| CYP450 3A4 Substrate | Non-substrate | 0.6142 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8817 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9123 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9669 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9196 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9665 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8196 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9730 |
| Non-inhibitor | 0.9685 | |
| AMES Toxicity | Non AMES toxic | 0.8242 |
| Carcinogens | Carcinogens | 0.7472 |
| Fish Toxicity | High FHMT | 0.7584 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8364 |
| Honey Bee Toxicity | High HBT | 0.9167 |
| Biodegradation | Ready biodegradable | 0.7278 |
| Acute Oral Toxicity | III | 0.8868 |
| Carcinogenicity (Three-class) | Non-required | 0.5744 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.3511 | LogS |
| Caco-2 Permeability | 1.3646 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4825 | LD50, mol/kg |
| Fish Toxicity | 1.8708 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.7230 | 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 | Aliphatic acyclic compounds |
| Substituents | Fatty acid ester - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - 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 fatty acid esters. These are carboxylic ester derivatives of a fatty acid. |
From ClassyFire