Ethyl butyryl lactate
General Information
| Chemical name | Ethyl butyryl lactate |
| CAS number | 71662-27-6 |
| COE number | 2242 |
| Flavouring type | substances |
| FL No. | 09.502 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 9815474 |
| IUPAC Name | (1-ethoxy-1-oxopropan-2-yl) butanoate |
| InChI | InChI=1S/C9H16O4/c1-4-6-8(10)13-7(3)9(11)12-5-2/h7H,4-6H2,1-3H3 |
| InChI Key | RBNOGZRVVHLYKT-UHFFFAOYSA-N |
| Canonical SMILES | CCCC(=O)OC(C)C(=O)OCC |
| Molecular Formula | C9H16O4 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 188.223 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 7 |
| Complexity | 177.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w O 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 C B S g g A I C C A A A B A A I A A C Q C A I A A A A A A A A A A A F A A A A B A B A A A A Q C A A A E A A A C 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 = = |
| Topological Polar Surface Area | 52.6 |
| Monoisotopic Mass | 188.105 |
| Exact Mass | 188.105 |
| XLogP3 | None |
| XLogP3-AA | 1.6 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| 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+ | 0.9717 |
| Human Intestinal Absorption | HIA+ | 0.9557 |
| Caco-2 Permeability | Caco2+ | 0.6272 |
| P-glycoprotein Substrate | Non-substrate | 0.7338 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6265 |
| Non-inhibitor | 0.5554 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9183 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8442 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8844 |
| CYP450 2D6 Substrate | Non-substrate | 0.8924 |
| CYP450 3A4 Substrate | Non-substrate | 0.5233 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8053 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8678 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9425 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8844 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8810 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8398 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9750 |
| Non-inhibitor | 0.8958 | |
| AMES Toxicity | Non AMES toxic | 0.8492 |
| Carcinogens | Carcinogens | 0.5172 |
| Fish Toxicity | Low FHMT | 0.7386 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.5782 |
| Honey Bee Toxicity | High HBT | 0.7313 |
| Biodegradation | Ready biodegradable | 0.9750 |
| Acute Oral Toxicity | III | 0.6930 |
| Carcinogenicity (Three-class) | Non-required | 0.5540 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.9243 | LogS |
| Caco-2 Permeability | 0.7829 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.3525 | LD50, mol/kg |
| Fish Toxicity | 1.5493 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.5066 | 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 - Dicarboxylic acid or derivatives - Carboxylic acid ester - 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