3-Methylbutyl 3-methylbutyrate
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 3-Methylbutyl 3-methylbutyrate |
| CAS number | 659-70-1 |
| COE number | 458 |
| JECFA number | 50 |
| Flavouring type | substances |
| FL No. | 09.463 |
| 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 | 12613 |
| IUPAC Name | 3-methylbutyl 3-methylbutanoate |
| InChI | InChI=1S/C10H20O2/c1-8(2)5-6-12-10(11)7-9(3)4/h8-9H,5-7H2,1-4H3 |
| InChI Key | XINCECQTMHSORG-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)CCOC(=O)CC(C)C |
| Molecular Formula | C10H20O2 |
| Wikipedia | isoamyl isovalerate |
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 | 128.0 |
| 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 |
| XLogP3 | None |
| XLogP3-AA | 3.1 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| 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+ | 0.9756 |
| Human Intestinal Absorption | HIA+ | 0.9915 |
| Caco-2 Permeability | Caco2+ | 0.7216 |
| P-glycoprotein Substrate | Non-substrate | 0.7191 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9159 |
| Non-inhibitor | 0.8228 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8700 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7380 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8350 |
| CYP450 2D6 Substrate | Non-substrate | 0.8809 |
| CYP450 3A4 Substrate | Non-substrate | 0.5841 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7461 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9109 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9597 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9281 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9792 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9210 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9338 |
| Non-inhibitor | 0.9246 | |
| AMES Toxicity | Non AMES toxic | 0.9312 |
| Carcinogens | Carcinogens | 0.5951 |
| Fish Toxicity | High FHMT | 0.9451 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9890 |
| Honey Bee Toxicity | High HBT | 0.7976 |
| Biodegradation | Ready biodegradable | 0.7759 |
| Acute Oral Toxicity | III | 0.9013 |
| Carcinogenicity (Three-class) | Non-required | 0.6108 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.3382 | LogS |
| Caco-2 Permeability | 1.3563 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5162 | LD50, mol/kg |
| Fish Toxicity | 0.8318 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5801 | 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