Isobutyl 2-methylprop-2-enoate
Relevant Data
Food Additives Approved in the United States:
General Information
| Chemical name | Isobutyl 2-methylprop-2-enoate |
| CAS number | 97-86-9 |
| Flavouring type | substances |
| FL No. | 09.586 |
| 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 | 7352 |
| IUPAC Name | 2-methylpropyl 2-methylprop-2-enoate |
| InChI | InChI=1S/C8H14O2/c1-6(2)5-10-8(9)7(3)4/h6H,3,5H2,1-2,4H3 |
| InChI Key | RUMACXVDVNRZJZ-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)COC(=O)C(=C)C |
| Molecular Formula | C8H14O2 |
| Wikipedia | isobutyl methacrylate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 142.198 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Complexity | 136.0 |
| 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 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 g D S C A A A A A A A A A A A A A E A A E A A B A A A I Q A C A A A A A A A A I 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 A A = = |
| Topological Polar Surface Area | 26.3 |
| Monoisotopic Mass | 142.099 |
| Exact Mass | 142.099 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| 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+ | 0.9511 |
| Human Intestinal Absorption | HIA+ | 0.9861 |
| Caco-2 Permeability | Caco2+ | 0.6541 |
| P-glycoprotein Substrate | Non-substrate | 0.7288 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6462 |
| Non-inhibitor | 0.7291 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8965 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5899 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8830 |
| CYP450 2D6 Substrate | Non-substrate | 0.8926 |
| CYP450 3A4 Substrate | Non-substrate | 0.5166 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8423 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8967 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9408 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8763 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9011 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7253 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9648 |
| Non-inhibitor | 0.9409 | |
| AMES Toxicity | Non AMES toxic | 0.9528 |
| Carcinogens | Carcinogens | 0.7076 |
| Fish Toxicity | High FHMT | 0.9376 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8901 |
| Honey Bee Toxicity | High HBT | 0.8860 |
| Biodegradation | Ready biodegradable | 0.9390 |
| Acute Oral Toxicity | IV | 0.7455 |
| Carcinogenicity (Three-class) | Warning | 0.4899 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.9826 | LogS |
| Caco-2 Permeability | 1.3860 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4079 | LD50, mol/kg |
| Fish Toxicity | 0.3535 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1538 | 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 - Alpha,beta-unsaturated carboxylic esters |
| Direct Parent | Enoate esters |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Enoate 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 enoate esters. These are an alpha,beta-unsaturated carboxylic ester of general formula R1C(R2)=C(R3)C(=O)OR4 (R4= organyl compound) in which the ester C=O function is conjugated to a C=C double bond at the alpha,beta position. |
From ClassyFire