Octyl 2-methylbutyrate
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Octyl 2-methylbutyrate |
| CAS number | 29811-50-5 |
| COE number | 10866 |
| JECFA number | 209 |
| Flavouring type | substances |
| FL No. | 09.537 |
| 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 | 520455 |
| IUPAC Name | octyl 2-methylbutanoate |
| InChI | InChI=1S/C13H26O2/c1-4-6-7-8-9-10-11-15-13(14)12(3)5-2/h12H,4-11H2,1-3H3 |
| InChI Key | BCOJVEMHTBSAOE-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCCCCOC(=O)C(C)CC |
| Molecular Formula | C13H26O2 |
| Wikipedia | Octyl 2-methylbutyrate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 214.349 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 10 |
| Complexity | 155.0 |
| 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 I A A A A C A A A E A A A A A A G A w K 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 | 214.193 |
| Exact Mass | 214.193 |
| XLogP3 | None |
| XLogP3-AA | 4.9 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| 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+ | 0.9848 |
| Human Intestinal Absorption | HIA+ | 0.9937 |
| Caco-2 Permeability | Caco2+ | 0.7809 |
| P-glycoprotein Substrate | Non-substrate | 0.7129 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8854 |
| Non-inhibitor | 0.7866 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8831 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5769 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8635 |
| CYP450 2D6 Substrate | Non-substrate | 0.8913 |
| CYP450 3A4 Substrate | Non-substrate | 0.6100 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5826 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9118 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9261 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9236 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9452 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8455 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9239 |
| Non-inhibitor | 0.8327 | |
| AMES Toxicity | Non AMES toxic | 0.9407 |
| Carcinogens | Carcinogens | 0.6269 |
| Fish Toxicity | High FHMT | 0.8525 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9867 |
| Honey Bee Toxicity | High HBT | 0.7740 |
| Biodegradation | Ready biodegradable | 0.8721 |
| Acute Oral Toxicity | III | 0.9006 |
| Carcinogenicity (Three-class) | Non-required | 0.6434 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.9575 | LogS |
| Caco-2 Permeability | 1.2747 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6027 | LD50, mol/kg |
| Fish Toxicity | 0.8165 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.8498 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty alcohol esters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fatty alcohol esters |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Fatty alcohol ester - 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 alcohol esters. These are ester derivatives of a fatty alcohol. |
From ClassyFire