METHYL 1-ACETOXYCYCLOHEXYL KETONE
Relevant Data
Food Additives Approved in the United States
General Information
| Synonyms: | 1-ACETOXY-1-ACETYLCYCLOHEXANE |
| Chemical Names: | 1-ACETYLCYCLOHEXYL ACETATE |
| CAS number: | 52789-73-8 |
| JECFA number: | 442 |
| FEMA number: | 3701 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 1998 |
| ADI: | ADDITIONAL DATA REQUIRED |
| Report: | TRS 891-JECFA 51/79 |
| Tox Monograph: | FAS 42-JECFA 51/293 |
| Specification: | COMPENDIUM ADDENDUM 9/FNP 52 Add.9/118 (2001) |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 62017 |
| IUPAC Name | (1-acetylcyclohexyl) acetate |
| InChI | InChI=1S/C10H16O3/c1-8(11)10(13-9(2)12)6-4-3-5-7-10/h3-7H2,1-2H3 |
| InChI Key | GIFAYASOTQVRTG-UHFFFAOYSA-N |
| Canonical SMILES | CC(=O)C1(CCCCC1)OC(=O)C |
| Molecular Formula | C10H16O3 |
| Wikipedia | methyl 1-acetoxycyclohexyl ketone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 184.235 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Complexity | 214.0 |
| 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 w 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 E S A g A A C C A A A B A A I A I C Q C A I A A A A A A A A A A A F A A A A A A B I A A A Q C A A A E A A A A A A G I y I C 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 | 184.11 |
| Exact Mass | 184.11 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| 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+ | 0.9693 |
| Human Intestinal Absorption | HIA+ | 0.9806 |
| Caco-2 Permeability | Caco2+ | 0.6669 |
| P-glycoprotein Substrate | Non-substrate | 0.5843 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6487 |
| Non-inhibitor | 0.8784 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8317 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.9225 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8514 |
| CYP450 2D6 Substrate | Non-substrate | 0.9038 |
| CYP450 3A4 Substrate | Substrate | 0.5391 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9383 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9033 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9375 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9227 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9579 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9852 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9751 |
| Non-inhibitor | 0.8521 | |
| AMES Toxicity | Non AMES toxic | 0.8944 |
| Carcinogens | Non-carcinogens | 0.8451 |
| Fish Toxicity | High FHMT | 0.6606 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.5705 |
| Honey Bee Toxicity | High HBT | 0.7611 |
| Biodegradation | Not ready biodegradable | 0.7355 |
| Acute Oral Toxicity | III | 0.6443 |
| Carcinogenicity (Three-class) | Non-required | 0.6166 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.6174 | LogS |
| Caco-2 Permeability | 0.9776 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4193 | LD50, mol/kg |
| Fish Toxicity | 1.6935 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1238 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Alpha-acyloxy carbonyl compounds |
| Direct Parent | Alpha-acyloxy ketones |
| Alternative Parents | |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Substituents | Alpha-acyloxy ketone - Ketone - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxide - Hydrocarbon derivative - Aliphatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as alpha-acyloxy ketones. These are ketones that have an acyloxy substituent alpha to the carbonyl group. They have the general structure R4C(=O)OC(R2)(R3)C(R1)=O (R1=organyl, R4=H or organyl; R2,R3 = any atom). |
From ClassyFire