3,6-Dimethyl-2,3,3a,4,5,7a-hexahydrobenzofuran
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 3,6-Dimethyl-2,3,3a,4,5,7a-hexahydrobenzofuran |
| CAS number | 70786-44-6 |
| Flavouring type | substances |
| FL No. | 13.198 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 586292 |
| IUPAC Name | 3,6-dimethyl-2,3,3a,4,5,7a-hexahydro-1-benzofuran |
| InChI | InChI=1S/C10H16O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h5,8-10H,3-4,6H2,1-2H3 |
| InChI Key | KBPPPUZMFQKLNP-UHFFFAOYSA-N |
| Canonical SMILES | CC1COC2C1CCC(=C2)C |
| Molecular Formula | C10H16O |
| Wikipedia | dill ether |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 152.237 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 183.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w I 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 g A A A A A A A A A E A A A A A A G g A A A A A A D R S g g A I C A A A A B A C A A i B C A A A A A A A g A A A A C A A A A A g A B A I A I Q A C E A A E g A A I I A O A w G A O g 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 | 9.2 |
| Monoisotopic Mass | 152.12 |
| Exact Mass | 152.12 |
| XLogP3 | None |
| XLogP3-AA | 1.9 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 3 |
| 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+ | 0.9684 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.6943 |
| P-glycoprotein Substrate | Non-substrate | 0.5348 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7276 |
| Inhibitor | 0.5789 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6602 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5578 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8618 |
| CYP450 2D6 Substrate | Non-substrate | 0.7987 |
| CYP450 3A4 Substrate | Non-substrate | 0.5000 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6752 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8177 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8723 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6209 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8683 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5336 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.6251 |
| Non-inhibitor | 0.7771 | |
| AMES Toxicity | Non AMES toxic | 0.8805 |
| Carcinogens | Non-carcinogens | 0.8815 |
| Fish Toxicity | High FHMT | 0.8537 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9078 |
| Honey Bee Toxicity | High HBT | 0.8481 |
| Biodegradation | Ready biodegradable | 0.7372 |
| Acute Oral Toxicity | III | 0.7424 |
| Carcinogenicity (Three-class) | Non-required | 0.5003 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.4600 | LogS |
| Caco-2 Permeability | 1.5413 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5926 | LD50, mol/kg |
| Fish Toxicity | 0.3833 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4957 | 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 - Tetrahydrofuran - Oxacycle - Ether - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - 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