2-METHYLBUTYL 3-METHYL-2-BUTENOATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 2-METHYLBUTYL 3-METHYL-2-BUTENOATE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 97890-13-6 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 113425 |
| IUPAC Name | 2-methylbutyl 3-methylbut-2-enoate |
| InChI | InChI=1S/C10H18O2/c1-5-9(4)7-12-10(11)6-8(2)3/h6,9H,5,7H2,1-4H3 |
| InChI Key | CEVOEEDUEYZGMY-UHFFFAOYSA-N |
| Canonical SMILES | CCC(C)COC(=O)C=C(C)C |
| Molecular Formula | C10H18O2 |
| Wikipedia | 2-methylbutyl 3-methyl-2-butenoate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 170.252 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 5 |
| Complexity | 167.0 |
| 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 A A A E A A B A A A I Q A C E A A E A A A A I Q A 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 = = |
| Topological Polar Surface Area | 26.3 |
| Monoisotopic Mass | 170.131 |
| Exact Mass | 170.131 |
| XLogP3 | None |
| XLogP3-AA | 3.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.9243 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.6850 |
| P-glycoprotein Substrate | Non-substrate | 0.6407 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7243 |
| Non-inhibitor | 0.8486 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9119 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6060 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8630 |
| CYP450 2D6 Substrate | Non-substrate | 0.8889 |
| CYP450 3A4 Substrate | Non-substrate | 0.5483 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7869 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8929 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9230 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8799 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9643 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6602 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9756 |
| Non-inhibitor | 0.9537 | |
| AMES Toxicity | Non AMES toxic | 0.8574 |
| Carcinogens | Carcinogens | 0.7300 |
| Fish Toxicity | High FHMT | 0.9414 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9729 |
| Honey Bee Toxicity | High HBT | 0.9022 |
| Biodegradation | Ready biodegradable | 0.9563 |
| Acute Oral Toxicity | IV | 0.5463 |
| Carcinogenicity (Three-class) | Non-required | 0.4955 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.6781 | LogS |
| Caco-2 Permeability | 1.3998 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.1549 | LD50, mol/kg |
| Fish Toxicity | 0.9124 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0921 | 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