3-METHYL-2-(3-METHYLBUT-2-ENYL)-FURAN
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | ROSEFURAN |
| Chemical Names: | 3-METHYL-2-(3-METHYLBUT-2-ENYL)-FURAN |
| CAS number: | 15186-51-3 |
| COE number: | 13148 |
| JECFA number: | 1494 |
| FEMA number: | 4174 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2018 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Meeting: | 86 |
| Specs Code: | M |
| Report: | TRS 1014-JECFA 86/84 |
| Specification: | FAO JECFA Monographs 22/99 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 84825 |
| IUPAC Name | 3-methyl-2-(3-methylbut-2-enyl)furan |
| InChI | InChI=1S/C10H14O/c1-8(2)4-5-10-9(3)6-7-11-10/h4,6-7H,5H2,1-3H3 |
| InChI Key | UTSGPHXOHJSDBC-UHFFFAOYSA-N |
| Canonical SMILES | CC1=C(OC=C1)CC=C(C)C |
| Molecular Formula | C10H14O |
| Wikipedia | 3-methyl-2-(3-methylbut-2-enyl)-furan |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 150.221 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| Complexity | 145.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c 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 A A A A A A A A A A A A B g A A A G g A A A A A A D A S g m A I y B I A A B E C I A q h S g A A C C A A k I A A I i A E G C M g M J j K E N R q C G S C k w B E I q Y e I S A A 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 | 13.1 |
| Monoisotopic Mass | 150.104 |
| Exact Mass | 150.104 |
| XLogP3 | None |
| XLogP3-AA | 3.3 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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+ | 0.9751 |
| Human Intestinal Absorption | HIA+ | 0.9943 |
| Caco-2 Permeability | Caco2+ | 0.6874 |
| P-glycoprotein Substrate | Non-substrate | 0.5861 |
| P-glycoprotein Inhibitor | Inhibitor | 0.6378 |
| Non-inhibitor | 0.8063 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8266 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4646 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7988 |
| CYP450 2D6 Substrate | Non-substrate | 0.7977 |
| CYP450 3A4 Substrate | Non-substrate | 0.5455 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6265 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7125 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8794 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5788 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9204 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.8605 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7563 |
| Non-inhibitor | 0.9067 | |
| AMES Toxicity | Non AMES toxic | 0.7180 |
| Carcinogens | Non-carcinogens | 0.6713 |
| Fish Toxicity | High FHMT | 0.7594 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9812 |
| Honey Bee Toxicity | High HBT | 0.8141 |
| Biodegradation | Not ready biodegradable | 0.5501 |
| Acute Oral Toxicity | III | 0.6244 |
| Carcinogenicity (Three-class) | Non-required | 0.3486 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.8397 | LogS |
| Caco-2 Permeability | 1.4995 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1094 | LD50, mol/kg |
| Fish Toxicity | 0.1217 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5394 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Heteroaromatic compounds |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Heteroaromatic compounds |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Heteroaromatic compound - Furan - Oxacycle - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as heteroaromatic compounds. These are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. |
From ClassyFire