3-(ACETYLMERCAPTO)HEXYL ACETATE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | 3-ACETYLTHIOHEXYL ACETATE, 3-ACETYLTHIOHEXYL ETHANOATE |
| Chemical Names: | 3-(ACETYLMERCAPTO)HEXYL ACETATE |
| CAS number: | 136954-25-1 |
| JECFA number: | 494 |
| FEMA number: | 3816 |
| 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 53/32 |
| Tox Monograph: | FAS 44-JECFA 53/125 |
| Specification: | COMPENDIUM ADDENDUM 7/FNP 52 Add.7/114 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 2733977 |
| IUPAC Name | 3-acetylsulfanylhexyl acetate |
| InChI | InChI=1S/C10H18O3S/c1-4-5-10(14-9(3)12)6-7-13-8(2)11/h10H,4-7H2,1-3H3 |
| InChI Key | GSJSVAFGVJLTNQ-UHFFFAOYSA-N |
| Canonical SMILES | CCCC(CCOC(=O)C)SC(=O)C |
| Molecular Formula | C10H18O3S |
| Wikipedia | 3-(acetylmercapto)hexyl acetate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 218.311 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 8 |
| Complexity | 192.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w M A B 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 Q A A A A A C A C k w A K C C A A A B A g I A A C Q C A A A A A A A A B A A A A A A A A A A A A I g A A A C A A A E A A A g A A G A Q 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 | 68.7 |
| Monoisotopic Mass | 218.098 |
| Exact Mass | 218.098 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| 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+ | 0.9739 |
| Human Intestinal Absorption | HIA+ | 0.9939 |
| Caco-2 Permeability | Caco2+ | 0.6478 |
| P-glycoprotein Substrate | Non-substrate | 0.7068 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8233 |
| Non-inhibitor | 0.8031 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9118 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7679 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8281 |
| CYP450 2D6 Substrate | Non-substrate | 0.8861 |
| CYP450 3A4 Substrate | Non-substrate | 0.6355 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7334 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7962 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9240 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8396 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8567 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8197 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9668 |
| Non-inhibitor | 0.8310 | |
| AMES Toxicity | Non AMES toxic | 0.9386 |
| Carcinogens | Carcinogens | 0.5000 |
| Fish Toxicity | High FHMT | 0.9806 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9929 |
| Honey Bee Toxicity | High HBT | 0.8094 |
| Biodegradation | Ready biodegradable | 0.7790 |
| Acute Oral Toxicity | III | 0.7721 |
| Carcinogenicity (Three-class) | Non-required | 0.6706 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.7213 | LogS |
| Caco-2 Permeability | 1.0481 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9748 | LD50, mol/kg |
| Fish Toxicity | 0.5780 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.1719 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Thiocarboxylic acids and derivatives |
| Subclass | Thioesters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Thioesters |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Carbothioic s-ester - Thiocarboxylic acid ester - Carboxylic acid ester - Sulfenyl compound - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as thioesters. These are organic compounds containing an ester of thiocarboxylic acid, with the general structure RC(=S)XR' (R=H, alkyl, aryl; R'=alkyl, aryl; X=O,S). |
From ClassyFire