2,6-DIMETHYL-3-[(2-METHYL-3-FURYL)THIO]-4-HEPTANONE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | 1,3-DIISOPROPYLACETONYL 2-METHYL-3-FURYL SULFIDE, 3-[(2-METHYL-3-FURYL)THIOL]-2,6-DIMETHYL-4-HEPTANONE |
| Chemical Names: | 2,6-DIMETHYL-3-((2-METHYL-3-FURYL)THIO)HEPTAN-4-ONE |
| CAS number: | 61295-51-0 |
| COE number: | 11915 |
| JECFA number: | 1086 |
| FEMA number: | 3538 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2008 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Meeting: | 69 |
| Specs Code: | S |
| Report: | RS 952-JECFA 69/148 |
| Tox Monograph: | FAS 60-JECFA 69/627 |
| Specification: | FAO JECFA Monographs 5/135 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 62183 |
| IUPAC Name | 2,6-dimethyl-3-(2-methylfuran-3-yl)sulfanylheptan-4-one |
| InChI | InChI=1S/C14H22O2S/c1-9(2)8-12(15)14(10(3)4)17-13-6-7-16-11(13)5/h6-7,9-10,14H,8H2,1-5H3 |
| InChI Key | PFFLSEMCPNTWOY-UHFFFAOYSA-N |
| Canonical SMILES | CC1=C(C=CO1)SC(C(C)C)C(=O)CC(C)C |
| Molecular Formula | C14H22O2S |
| Wikipedia | 2,6-dimethyl-3-((2-methyl-3-furyl)thio)-4-heptanone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 254.388 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 6 |
| Complexity | 251.0 |
| 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 S A A A A A A A A A A A A A A A A A B g A A A G g Q A A A A A D Q S k 0 A K y B Y A A B E i I A K h S g A A C C A A k K B A I i B s G C M g M J j K k N B q C G S C k w B E o q Y e I g E A 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 = = |
| Topological Polar Surface Area | 55.5 |
| Monoisotopic Mass | 254.134 |
| Exact Mass | 254.134 |
| XLogP3 | None |
| XLogP3-AA | 4.3 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| 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+ | 0.9909 |
| Human Intestinal Absorption | HIA+ | 0.9949 |
| Caco-2 Permeability | Caco2+ | 0.6271 |
| P-glycoprotein Substrate | Non-substrate | 0.7715 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5325 |
| Inhibitor | 0.6473 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8772 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6170 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7456 |
| CYP450 2D6 Substrate | Non-substrate | 0.8014 |
| CYP450 3A4 Substrate | Non-substrate | 0.5896 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5334 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6371 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8862 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5117 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8825 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.7110 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9706 |
| Non-inhibitor | 0.8455 | |
| AMES Toxicity | Non AMES toxic | 0.7785 |
| Carcinogens | Non-carcinogens | 0.6300 |
| Fish Toxicity | High FHMT | 0.7613 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9446 |
| Honey Bee Toxicity | High HBT | 0.7404 |
| Biodegradation | Not ready biodegradable | 0.7076 |
| Acute Oral Toxicity | III | 0.6313 |
| Carcinogenicity (Three-class) | Non-required | 0.4597 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.2307 | LogS |
| Caco-2 Permeability | 1.6634 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2535 | LD50, mol/kg |
| Fish Toxicity | 1.2235 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6560 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organosulfur compounds |
| Class | Thioethers |
| Subclass | Aryl thioethers |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Aryl thioethers |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Aryl thioether - Alkylarylthioether - Heteroaromatic compound - Furan - Ketone - Oxacycle - Organoheterocyclic compound - Sulfenyl compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group. |
From ClassyFire