2-PENTYL 2-METHYLPENTANOATE
Relevant Data
Food Additives Approved in the United States
General Information
| CAS number: | 90397-36-7 |
| JECFA number: | 2072 |
| FEMA number: | 4401 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2010 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Specs Code: | N |
| Report: | TRS 960-JECFA 73/92 |
| Specification: | Compendium of FAO food additive specifications |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 57090934 |
| IUPAC Name | pentan-2-yl 2-methylpentanoate |
| InChI | InChI=1S/C11H22O2/c1-5-7-9(3)11(12)13-10(4)8-6-2/h9-10H,5-8H2,1-4H3 |
| InChI Key | CFWDCGXDJBSHMZ-UHFFFAOYSA-N |
| Canonical SMILES | CCCC(C)C(=O)OC(C)CCC |
| Molecular Formula | C11H22O2 |
| Wikipedia | 2-pentyl 2-methylpentanoate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 186.295 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 7 |
| Complexity | 143.0 |
| 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 R S 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 C I A A A 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 = = |
| Topological Polar Surface Area | 26.3 |
| Monoisotopic Mass | 186.162 |
| Exact Mass | 186.162 |
| XLogP3 | None |
| XLogP3-AA | 3.7 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| 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+ | 0.9849 |
| Human Intestinal Absorption | HIA+ | 0.9951 |
| Caco-2 Permeability | Caco2+ | 0.7902 |
| P-glycoprotein Substrate | Non-substrate | 0.7482 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8251 |
| Non-inhibitor | 0.8439 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9167 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5319 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8392 |
| CYP450 2D6 Substrate | Non-substrate | 0.8837 |
| CYP450 3A4 Substrate | Non-substrate | 0.6136 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5291 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9190 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9473 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8858 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9628 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8648 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9293 |
| Non-inhibitor | 0.9332 | |
| AMES Toxicity | Non AMES toxic | 0.9458 |
| Carcinogens | Carcinogens | 0.6953 |
| Fish Toxicity | High FHMT | 0.5252 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.6294 |
| Honey Bee Toxicity | High HBT | 0.8432 |
| Biodegradation | Ready biodegradable | 0.9255 |
| Acute Oral Toxicity | III | 0.8759 |
| Carcinogenicity (Three-class) | Non-required | 0.6029 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.1851 | LogS |
| Caco-2 Permeability | 1.4014 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5767 | LD50, mol/kg |
| Fish Toxicity | 2.2081 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.3699 | 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