METHYL 3-HYDROXYHEXANOATE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | METHYL 3-HDROXYCAPROATE, METHYL beta-HYDROXYCAPROATE, METHYL beta-HYDROXYHEXANOATE |
| Chemical Names: | METHYL 3-HYDROXYHEXANOATE |
| CAS number: | 21188-58-9 |
| COE number: | 10812 |
| JECFA number: | 600 |
| FEMA number: | 3508 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 1999 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 896-JECFA 53/67 |
| Tox Monograph: | FAS 44-JECFA 53/229 |
| Specification: | COMPENDIUM ADDENDUM 8/FNP 52 Add.8/156 (2000) |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 519845 |
| IUPAC Name | methyl 3-hydroxyhexanoate |
| InChI | InChI=1S/C7H14O3/c1-3-4-6(8)5-7(9)10-2/h6,8H,3-5H2,1-2H3 |
| InChI Key | ACCRBMDJCPPJDX-UHFFFAOYSA-N |
| Canonical SMILES | CCCC(CC(=O)OC)O |
| Molecular Formula | C7H14O3 |
| Wikipedia | methyl 3-hydroxyhexanoate |
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 | 5 |
| Complexity | 101.0 |
| 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 C B S g g A I C C A A A B g 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 E B Y A A A A A Q A A F I A A A A A G I S 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 | 46.5 |
| Monoisotopic Mass | 146.094 |
| Exact Mass | 146.094 |
| 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+ | 0.9574 |
| Human Intestinal Absorption | HIA+ | 0.9859 |
| Caco-2 Permeability | Caco2+ | 0.7078 |
| P-glycoprotein Substrate | Non-substrate | 0.5546 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8379 |
| Non-inhibitor | 0.7735 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9255 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7292 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8691 |
| CYP450 2D6 Substrate | Non-substrate | 0.8830 |
| CYP450 3A4 Substrate | Non-substrate | 0.6410 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7300 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9161 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9450 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9175 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9681 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9440 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9651 |
| Non-inhibitor | 0.8633 | |
| AMES Toxicity | Non AMES toxic | 0.9546 |
| Carcinogens | Non-carcinogens | 0.6559 |
| Fish Toxicity | High FHMT | 0.5834 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9340 |
| Honey Bee Toxicity | High HBT | 0.7536 |
| Biodegradation | Ready biodegradable | 0.9314 |
| Acute Oral Toxicity | III | 0.4973 |
| Carcinogenicity (Three-class) | Non-required | 0.6875 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.5722 | LogS |
| Caco-2 Permeability | 1.0852 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9355 | LD50, mol/kg |
| Fish Toxicity | 2.2570 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4163 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Hydroxy acids and derivatives |
| Subclass | Beta hydroxy acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Beta hydroxy acids and derivatives |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Beta-hydroxy acid - Fatty acid ester - Fatty acid methyl ester - Fatty acyl - Methyl ester - Carboxylic acid ester - Secondary alcohol - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxide - Alcohol - Carbonyl group - Organic oxygen compound - Organooxygen compound - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as beta hydroxy acids and derivatives. These are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom. |
From ClassyFire