ETHYL 2-ACETYLHEXANOATE
Relevant Data
Food Additives Approved in the United States
General Information
| CAS number: | 1540-29-0 |
| JECFA number: | 1953 |
| FEMA number: | 4452 |
| 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 73/71 |
| Specification: | Compendium of FAO food additive specifications |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 95466 |
| IUPAC Name | ethyl 2-acetylhexanoate |
| InChI | InChI=1S/C10H18O3/c1-4-6-7-9(8(3)11)10(12)13-5-2/h9H,4-7H2,1-3H3 |
| InChI Key | ZTOQBHVLCJERBS-UHFFFAOYSA-N |
| Canonical SMILES | CCCCC(C(=O)C)C(=O)OCC |
| Molecular Formula | C10H18O3 |
| Wikipedia | ethyl 2-acetylhexanoate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 186.251 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 7 |
| Complexity | 175.0 |
| 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 S g g A I C C A A A B A A I A I C Q C A A A A A A A A A A A A A E A A A A A A B Y I A A A C A A A E I A A A A A G I y A A 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 = = |
| Topological Polar Surface Area | 43.4 |
| Monoisotopic Mass | 186.126 |
| Exact Mass | 186.126 |
| XLogP3 | None |
| XLogP3-AA | 2.3 |
| 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+ | 0.9824 |
| Human Intestinal Absorption | HIA+ | 0.9940 |
| Caco-2 Permeability | Caco2+ | 0.6775 |
| P-glycoprotein Substrate | Non-substrate | 0.7186 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7605 |
| Inhibitor | 0.6623 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8722 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8025 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8804 |
| CYP450 2D6 Substrate | Non-substrate | 0.8825 |
| CYP450 3A4 Substrate | Non-substrate | 0.6215 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6616 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8284 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9303 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8431 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9546 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8454 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9452 |
| Non-inhibitor | 0.9207 | |
| AMES Toxicity | Non AMES toxic | 0.9260 |
| Carcinogens | Carcinogens | 0.6107 |
| Fish Toxicity | High FHMT | 0.8313 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9618 |
| Honey Bee Toxicity | High HBT | 0.7865 |
| Biodegradation | Ready biodegradable | 0.9613 |
| Acute Oral Toxicity | III | 0.7483 |
| Carcinogenicity (Three-class) | Non-required | 0.5646 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.9483 | LogS |
| Caco-2 Permeability | 1.0137 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6358 | LD50, mol/kg |
| Fish Toxicity | 0.8871 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4921 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Keto acids and derivatives |
| Subclass | Beta-keto acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Beta-keto acids and derivatives |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Fatty acid ester - Beta-keto acid - Fatty acyl - 1,3-dicarbonyl compound - Ketone - 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 beta-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C3 carbon atom. |
From ClassyFire