(+/-)-ETHYL-2-HYDROXY-2-METHYLBUTYRATE
Relevant Data
Food Additives Approved in the United States
General Information
| CAS number: | 77-70-3 |
| JECFA number: | 1651 |
| FEMA number: | 4268 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2007 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 947-JECFA68/ |
| Tox Monograph: | FAS 59-JECFA68/ |
| Specification: | FAO JECFA Monographs 4- JECFA 68/ . N |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 101536 |
| IUPAC Name | ethyl 2-hydroxy-2-methylbutanoate |
| InChI | InChI=1S/C7H14O3/c1-4-7(3,9)6(8)10-5-2/h9H,4-5H2,1-3H3 |
| InChI Key | KIYWRWLZHQZKKD-UHFFFAOYSA-N |
| Canonical SMILES | CCC(C)(C(=O)OCC)O |
| Molecular Formula | C7H14O3 |
| Wikipedia | ethyl 2-hydroxy-2-methylbutyrate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 146.186 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Complexity | 122.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g 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 C A A A D E S g g A I C C A A A B g 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 A C Q A A E A A A D 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 | 46.5 |
| Monoisotopic Mass | 146.094 |
| Exact Mass | 146.094 |
| XLogP3 | None |
| XLogP3-AA | 0.9 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| 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+ | 0.9647 |
| Human Intestinal Absorption | HIA+ | 0.9723 |
| Caco-2 Permeability | Caco2+ | 0.5740 |
| P-glycoprotein Substrate | Non-substrate | 0.6261 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7119 |
| Non-inhibitor | 0.5489 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9335 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8216 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8563 |
| CYP450 2D6 Substrate | Non-substrate | 0.8988 |
| CYP450 3A4 Substrate | Non-substrate | 0.5213 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8390 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8463 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9402 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8992 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8683 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8946 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9955 |
| Non-inhibitor | 0.8134 | |
| AMES Toxicity | Non AMES toxic | 0.8080 |
| Carcinogens | Carcinogens | 0.5765 |
| Fish Toxicity | Low FHMT | 0.7478 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9599 |
| Honey Bee Toxicity | High HBT | 0.7734 |
| Biodegradation | Not ready biodegradable | 0.6255 |
| Acute Oral Toxicity | III | 0.5576 |
| Carcinogenicity (Three-class) | Non-required | 0.6567 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.8632 | LogS |
| Caco-2 Permeability | 0.8727 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4247 | LD50, mol/kg |
| Fish Toxicity | 2.8051 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4125 | 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 - Tertiary alcohol - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Alcohol - 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