ISOBUTYL ANGELATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | ISOBUTYL ANGELATE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 7779-81-9 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5367807 |
| IUPAC Name | 2-methylpropyl (Z)-2-methylbut-2-enoate |
| InChI | InChI=1S/C9H16O2/c1-5-8(4)9(10)11-6-7(2)3/h5,7H,6H2,1-4H3/b8-5- |
| InChI Key | XDEGQMQKHFPBEW-YVMONPNESA-N |
| Canonical SMILES | CC=C(C)C(=O)OCC(C)C |
| Molecular Formula | C9H16O2 |
| Wikipedia | isobutyl angelate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 156.225 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Complexity | 157.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w 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 D Q C g g A I C C A A A B A C I A i D S C A A A A A A A A A A A C A E 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 | 156.115 |
| Exact Mass | 156.115 |
| 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 | 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+ | 0.9551 |
| Human Intestinal Absorption | HIA+ | 0.9942 |
| Caco-2 Permeability | Caco2+ | 0.6631 |
| P-glycoprotein Substrate | Non-substrate | 0.7341 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7394 |
| Non-inhibitor | 0.7222 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9027 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6164 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8623 |
| CYP450 2D6 Substrate | Non-substrate | 0.8996 |
| CYP450 3A4 Substrate | Non-substrate | 0.5177 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8544 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9085 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9413 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9107 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9619 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6854 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9648 |
| Non-inhibitor | 0.9371 | |
| AMES Toxicity | Non AMES toxic | 0.9268 |
| Carcinogens | Carcinogens | 0.7049 |
| Fish Toxicity | High FHMT | 0.7798 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8522 |
| Honey Bee Toxicity | High HBT | 0.8906 |
| Biodegradation | Ready biodegradable | 0.9531 |
| Acute Oral Toxicity | IV | 0.4951 |
| Carcinogenicity (Three-class) | Warning | 0.4812 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.0441 | LogS |
| Caco-2 Permeability | 1.3844 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.3552 | LD50, mol/kg |
| Fish Toxicity | 0.6381 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.4932 | 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