cis,trans-2-METHYL-2-VINYL-5-(2-HYDROXY-2-PROPYL)TETRAHYDROFURAN
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | LINALOOL OXIDE |
| Chemical Names: | 5-(1-HYDROXY-1-ISOPROPYL)-2-METHYL-2-VINYL TETRAHYDROFURAN |
| CAS number: | 60047-17-8 |
| COE number: | 11876 |
| JECFA number: | 1454 |
| FEMA number: | 3746 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2004 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 928-JECFA 63/106 |
| Tox Monograph: | FAS 54-JECFA 63/487 |
| Specification: | COMPENDIUM ADDENDUM 12/FNP 52 Add. 12/93 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 22310 |
| IUPAC Name | 2-(5-ethenyl-5-methyloxolan-2-yl)propan-2-ol |
| InChI | InChI=1S/C10H18O2/c1-5-10(4)7-6-8(12-10)9(2,3)11/h5,8,11H,1,6-7H2,2-4H3 |
| InChI Key | BRHDDEIRQPDPMG-UHFFFAOYSA-N |
| Canonical SMILES | CC1(CCC(O1)C(C)(C)O)C=C |
| Molecular Formula | C10H18O2 |
| Wikipedia | Linalyl oxide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 170.252 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 186.0 |
| 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 A A A A A A A A A A A A A A A A A G g A A C A A A D F S g g A I C A A A A B g C A A C B C A A A A A A A g A A A I A A A A A A g B B A I A I A A C Q A A E g A A D I A G A 4 F Q 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 | 29.5 |
| Monoisotopic Mass | 170.131 |
| Exact Mass | 170.131 |
| XLogP3 | None |
| XLogP3-AA | 1.4 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| 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+ | 0.9883 |
| Human Intestinal Absorption | HIA+ | 0.9835 |
| Caco-2 Permeability | Caco2+ | 0.6177 |
| P-glycoprotein Substrate | Non-substrate | 0.5690 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6138 |
| Non-inhibitor | 0.6659 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8607 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4508 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7996 |
| CYP450 2D6 Substrate | Non-substrate | 0.8367 |
| CYP450 3A4 Substrate | Substrate | 0.5961 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6396 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7488 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9214 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6631 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8064 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8088 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9788 |
| Non-inhibitor | 0.9277 | |
| AMES Toxicity | Non AMES toxic | 0.8477 |
| Carcinogens | Non-carcinogens | 0.7648 |
| Fish Toxicity | Low FHMT | 0.5084 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7076 |
| Honey Bee Toxicity | High HBT | 0.7566 |
| Biodegradation | Not ready biodegradable | 0.6776 |
| Acute Oral Toxicity | III | 0.8102 |
| Carcinogenicity (Three-class) | Non-required | 0.5310 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.7479 | LogS |
| Caco-2 Permeability | 1.4830 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1384 | LD50, mol/kg |
| Fish Toxicity | 2.0772 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0515 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Tetrahydrofurans |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Tetrahydrofurans |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Tetrahydrofuran - Tertiary alcohol - Oxacycle - Ether - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Alcohol - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen. |
From ClassyFire