2-METHYLALLYL BUTYRATE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | 2-METHYLALLYL BUTYRATE |
| Doc Type | NIL |
| CAS Reg.No.(or other ID) | 7149-29-3 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 251530 |
| IUPAC Name | 2-methylprop-2-enyl butanoate |
| InChI | InChI=1S/C8H14O2/c1-4-5-8(9)10-6-7(2)3/h2,4-6H2,1,3H3 |
| InChI Key | AHRIFIYGSJEEKU-UHFFFAOYSA-N |
| Canonical SMILES | CCCC(=O)OCC(=C)C |
| Molecular Formula | C8H14O2 |
| Wikipedia | 2-methylallyl butyrate |
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 | 5 |
| Complexity | 127.0 |
| 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 A 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 A A A B B A A I Q A C A A A E A A A 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 A A A = = |
| Topological Polar Surface Area | 26.3 |
| Monoisotopic Mass | 142.099 |
| Exact Mass | 142.099 |
| XLogP3 | None |
| XLogP3-AA | 2.2 |
| 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+ | 0.9292 |
| Human Intestinal Absorption | HIA+ | 0.9923 |
| Caco-2 Permeability | Caco2+ | 0.7208 |
| P-glycoprotein Substrate | Non-substrate | 0.6654 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6879 |
| Non-inhibitor | 0.8366 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8672 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4692 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.9088 |
| CYP450 2D6 Substrate | Non-substrate | 0.8886 |
| CYP450 3A4 Substrate | Non-substrate | 0.5785 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6550 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9125 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9287 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8662 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8518 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6431 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8263 |
| Non-inhibitor | 0.9169 | |
| AMES Toxicity | Non AMES toxic | 0.8840 |
| Carcinogens | Carcinogens | 0.5448 |
| Fish Toxicity | High FHMT | 0.9575 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9379 |
| Honey Bee Toxicity | High HBT | 0.8411 |
| Biodegradation | Ready biodegradable | 0.9691 |
| Acute Oral Toxicity | III | 0.4491 |
| Carcinogenicity (Three-class) | Non-required | 0.5078 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.6678 | LogS |
| Caco-2 Permeability | 1.2983 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4067 | LD50, mol/kg |
| Fish Toxicity | 0.4227 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2555 | 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 - 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