beta-NAPHTHYL ISOBUTYL ETHER
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | FRAGAROL, ISOBUTYL 2-NAPHTHYL ETHER, 2-(2-METHYLPROPOXY)NAPHTHALENE, NEROLIN FRAGAROL |
| Chemical Names: | 2-(2-METHYLPROPOXY)NAPHTHALENE |
| CAS number: | 2173-57-1 |
| COE number: | 11886 |
| JECFA number: | 1259 |
| FEMA number: | 3719 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2003 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 922-JECFA 61/86 |
| Tox Monograph: | FAS 52-JECFA 61/335 |
| Specification: | COMPENDIUM ADDENDUM 11/FNP 52 Add. 11/116 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 16582 |
| IUPAC Name | 2-(2-methylpropoxy)naphthalene |
| InChI | InChI=1S/C14H16O/c1-11(2)10-15-14-8-7-12-5-3-4-6-13(12)9-14/h3-9,11H,10H2,1-2H3 |
| InChI Key | XOHIHZHSDMWWMS-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)COC1=CC2=CC=CC=C2C=C1 |
| Molecular Formula | C14H16O |
| Wikipedia | 2-(2-methylpropoxy)naphthalene |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 200.281 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 3 |
| Complexity | 188.0 |
| 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 A A A A A A w Y A A A A A A A A A D B U A A A G g A A A A A A D Q S g m A I y B s A A B A C A A i B C A A A C C A A g I A A I i A A G C I g M J i K E M R q C O C C k w B E I q A e A w L A O o A A B A A A Q A A B A A A I A A C A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 9.2 |
| Monoisotopic Mass | 200.12 |
| Exact Mass | 200.12 |
| 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+ | 0.9658 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.8530 |
| P-glycoprotein Substrate | Non-substrate | 0.5603 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6481 |
| Non-inhibitor | 0.5428 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7524 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6373 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7890 |
| CYP450 2D6 Substrate | Non-substrate | 0.6912 |
| CYP450 3A4 Substrate | Substrate | 0.5318 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.9793 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6230 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.7381 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.6598 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9416 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6285 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8641 |
| Non-inhibitor | 0.6993 | |
| AMES Toxicity | Non AMES toxic | 0.5293 |
| Carcinogens | Non-carcinogens | 0.7726 |
| Fish Toxicity | High FHMT | 0.9826 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9675 |
| Honey Bee Toxicity | High HBT | 0.8766 |
| Biodegradation | Not ready biodegradable | 0.8943 |
| Acute Oral Toxicity | IV | 0.6380 |
| Carcinogenicity (Three-class) | Non-required | 0.5191 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -5.0669 | LogS |
| Caco-2 Permeability | 1.6628 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5603 | LD50, mol/kg |
| Fish Toxicity | 0.1324 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.6231 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Naphthalenes |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Naphthalenes |
| Alternative Parents | |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Substituents | Naphthalene - Alkyl aryl ether - Ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homopolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings. |
From ClassyFire