Butyl 2-methylbutyrate
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Butyl 2-methylbutyrate |
| CAS number | 15706-73-7 |
| COE number | 10534 |
| JECFA number | 207 |
| Flavouring type | substances |
| FL No. | 09.519 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | JECFA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61812 |
| IUPAC Name | butyl 2-methylbutanoate |
| InChI | InChI=1S/C9H18O2/c1-4-6-7-11-9(10)8(3)5-2/h8H,4-7H2,1-3H3 |
| InChI Key | OTKQNSSMCDLVQV-UHFFFAOYSA-N |
| Canonical SMILES | CCCCOC(=O)C(C)CC |
| Molecular Formula | C9H18O2 |
| Wikipedia | butyl 2-methyl butyrate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 158.241 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 6 |
| Complexity | 110.0 |
| 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 | 158.131 |
| Exact Mass | 158.131 |
| XLogP3 | None |
| XLogP3-AA | 2.8 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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+ | 0.9868 |
| Human Intestinal Absorption | HIA+ | 0.9933 |
| Caco-2 Permeability | Caco2+ | 0.7796 |
| P-glycoprotein Substrate | Non-substrate | 0.7654 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8927 |
| Non-inhibitor | 0.8135 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8795 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5898 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8603 |
| CYP450 2D6 Substrate | Non-substrate | 0.8901 |
| CYP450 3A4 Substrate | Non-substrate | 0.6023 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5926 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9216 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9414 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9248 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9561 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8841 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9396 |
| Non-inhibitor | 0.8977 | |
| AMES Toxicity | Non AMES toxic | 0.9333 |
| Carcinogens | Carcinogens | 0.6435 |
| Fish Toxicity | High FHMT | 0.7096 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9623 |
| Honey Bee Toxicity | High HBT | 0.7855 |
| Biodegradation | Ready biodegradable | 0.9259 |
| Acute Oral Toxicity | III | 0.8234 |
| Carcinogenicity (Three-class) | Non-required | 0.6376 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.2694 | LogS |
| Caco-2 Permeability | 1.3424 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4009 | LD50, mol/kg |
| Fish Toxicity | 0.9907 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0983 | 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