ISOAMYL 2-METHYLBUTYRATE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Chemical Names: | 3-METHYLBUTYL 2-METHYLBUTANOATE |
| CAS number: | 27625-35-0 |
| COE number: | 10721 |
| JECFA number: | 51 |
| FEMA number: | 3505 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 1996 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Meeting: | 46 |
| Specs Code: | N,T |
| Report: | TRS 868-JECFA 46/23 |
| Tox Monograph: | See TRS 868-JECFA 46/68 |
| Specification: | COMPENDIUM ADDENDUM 9/FNP 52 Add.9/110 (2001) |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 520326 |
| IUPAC Name | 3-methylbutyl 2-methylbutanoate |
| InChI | InChI=1S/C10H20O2/c1-5-9(4)10(11)12-7-6-8(2)3/h8-9H,5-7H2,1-4H3 |
| InChI Key | VGIRHYHLQKDEPP-UHFFFAOYSA-N |
| Canonical SMILES | CCC(C)C(=O)OCCC(C)C |
| Molecular Formula | C10H20O2 |
| Wikipedia | isoamyl 2-methylbutyrate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 172.268 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 6 |
| Complexity | 130.0 |
| 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 A I A A C Q C A A A A A A A A A A A A A E A A A A A A B A A A A A C A A A E A A A A A A 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 | 172.146 |
| Exact Mass | 172.146 |
| 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+ | 0.9812 |
| Human Intestinal Absorption | HIA+ | 0.9951 |
| Caco-2 Permeability | Caco2+ | 0.7478 |
| P-glycoprotein Substrate | Non-substrate | 0.7376 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8834 |
| Non-inhibitor | 0.8445 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8825 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6385 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8587 |
| CYP450 2D6 Substrate | Non-substrate | 0.8874 |
| CYP450 3A4 Substrate | Non-substrate | 0.5586 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6577 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9116 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9467 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9238 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9698 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9046 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9579 |
| Non-inhibitor | 0.9047 | |
| AMES Toxicity | Non AMES toxic | 0.9517 |
| Carcinogens | Carcinogens | 0.6543 |
| Fish Toxicity | High FHMT | 0.8521 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9732 |
| Honey Bee Toxicity | High HBT | 0.7909 |
| Biodegradation | Ready biodegradable | 0.9311 |
| Acute Oral Toxicity | III | 0.7923 |
| Carcinogenicity (Three-class) | Non-required | 0.5994 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.6738 | LogS |
| Caco-2 Permeability | 1.3175 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.3933 | LD50, mol/kg |
| Fish Toxicity | 1.0624 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0360 | 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