VANILLYL BUTYL ETHER
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | VANILLYL BUTYL ETHER |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 82654-98-6 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5084146 |
| IUPAC Name | 4-(butoxymethyl)-2-methoxyphenol |
| InChI | InChI=1S/C12H18O3/c1-3-4-7-15-9-10-5-6-11(13)12(8-10)14-2/h5-6,8,13H,3-4,7,9H2,1-2H3 |
| InChI Key | VLDFMKOUUQYFGF-UHFFFAOYSA-N |
| Canonical SMILES | CCCCOCC1=CC(=C(C=C1)O)OC |
| Molecular Formula | C12H18O3 |
| Wikipedia | vanillyl butyl ether |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 210.273 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 6 |
| Complexity | 161.0 |
| 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 A A A A A A w A A A A A A A A A A A B A A A A G g A A C A A A D A S g m A I y B o A A B g C A A i B C A A A C C A A g I A A I i A A G i I g N J i K G M R q C c C M k w B E L u A f A 4 D w O I A A B A A A A Q A B A A A I A A A C A A A A A A A A A A A = = |
| Topological Polar Surface Area | 38.7 |
| Monoisotopic Mass | 210.126 |
| Exact Mass | 210.126 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| 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+ | 0.8756 |
| Human Intestinal Absorption | HIA+ | 0.9958 |
| Caco-2 Permeability | Caco2+ | 0.8284 |
| P-glycoprotein Substrate | Substrate | 0.6484 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7114 |
| Non-inhibitor | 0.7028 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7376 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8949 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8364 |
| CYP450 2D6 Substrate | Non-substrate | 0.7119 |
| CYP450 3A4 Substrate | Non-substrate | 0.5000 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5179 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8918 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8896 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6833 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8065 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9016 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7028 |
| Non-inhibitor | 0.5797 | |
| AMES Toxicity | Non AMES toxic | 0.9243 |
| Carcinogens | Non-carcinogens | 0.8474 |
| Fish Toxicity | High FHMT | 0.8356 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9112 |
| Honey Bee Toxicity | High HBT | 0.6482 |
| Biodegradation | Not ready biodegradable | 0.6169 |
| Acute Oral Toxicity | III | 0.8433 |
| Carcinogenicity (Three-class) | Non-required | 0.6295 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.9995 | LogS |
| Caco-2 Permeability | 1.4468 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8843 | LD50, mol/kg |
| Fish Toxicity | 1.4526 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7623 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Phenols |
| Subclass | Methoxyphenols |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Methoxyphenols |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Methoxyphenol - Benzylether - Phenoxy compound - Methoxybenzene - Phenol ether - Anisole - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Monocyclic benzene moiety - Ether - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as methoxyphenols. These are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. |
From ClassyFire