DIHYDROMINTLACTONE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | 3,6-DIMETHYLCYCLOHEXYLACETOLACTONE, HEXAHYDRO-3,6-DIMETHYL-2(3H)-BENZOFURANONE |
| Chemical Names: | HEXAHYDRO-3,6-DIMETHYL-2(3H)-BENZOFURANONE |
| CAS number: | 92015-65-1 |
| JECFA number: | 1161 |
| FEMA number: | 4032 |
| 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 | 14344497 |
| IUPAC Name | 3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one |
| InChI | InChI=1S/C10H16O2/c1-6-3-4-8-7(2)10(11)12-9(8)5-6/h6-9H,3-5H2,1-2H3 |
| InChI Key | FGDINYRLQOKVQS-UHFFFAOYSA-N |
| Canonical SMILES | CC1CCC2C(C(=O)OC2C1)C |
| Molecular Formula | C10H16O2 |
| Wikipedia | dihydromintlactone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 168.236 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Complexity | 200.0 |
| 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 S A A A A A w A A A A A A A A A E g A A A A A G g A A A A A A D R S g g A I C C A A A B A 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 A B I A A A A C A A A E A A A A A A G K y P C O g A A A A A A A A A C A A A I A A B A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 26.3 |
| Monoisotopic Mass | 168.115 |
| Exact Mass | 168.115 |
| XLogP3 | None |
| XLogP3-AA | 2.5 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 4 |
| 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+ | 0.9709 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.8187 |
| P-glycoprotein Substrate | Non-substrate | 0.6683 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7831 |
| Non-inhibitor | 0.8027 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8008 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.3969 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8118 |
| CYP450 2D6 Substrate | Non-substrate | 0.8168 |
| CYP450 3A4 Substrate | Substrate | 0.5496 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5570 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9643 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9642 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7457 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8659 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9610 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7987 |
| Non-inhibitor | 0.8873 | |
| AMES Toxicity | Non AMES toxic | 0.9450 |
| Carcinogens | Non-carcinogens | 0.9371 |
| Fish Toxicity | High FHMT | 0.9034 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6629 |
| Honey Bee Toxicity | High HBT | 0.8000 |
| Biodegradation | Not ready biodegradable | 0.6499 |
| Acute Oral Toxicity | III | 0.5563 |
| Carcinogenicity (Three-class) | Non-required | 0.6593 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.3659 | LogS |
| Caco-2 Permeability | 1.5355 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5902 | LD50, mol/kg |
| Fish Toxicity | 1.0136 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1019 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Benzofurans |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzofurans |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Substituents | Benzofuran - Gamma butyrolactone - Tetrahydrofuran - Lactone - Carboxylic acid ester - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. |
From ClassyFire