ISOBUTYL SALICYLATE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | ISOBUTYL o-HYDROXYBENZOATE, 2-METHYLPROPYL 2-HYDROXYBENZOATE |
| Chemical Names: | ISOBUTYL 2-HYDROXYBENZOATE |
| CAS number: | 87-19-4 |
| COE number: | 434 |
| JECFA number: | 902 |
| FEMA number: | 2213 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2001 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 909-JECFA 57/84 |
| Tox Monograph: | FAS 48-JECFA 57/273 |
| Specification: | COMPENDIUM ADDENDUM 9/FNP 52 Add.9/148 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6873 |
| IUPAC Name | 2-methylpropyl 2-hydroxybenzoate |
| InChI | InChI=1S/C11H14O3/c1-8(2)7-14-11(13)9-5-3-4-6-10(9)12/h3-6,8,12H,7H2,1-2H3 |
| InChI Key | PTXDBYSCVQQBNF-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)COC(=O)C1=CC=CC=C1O |
| Molecular Formula | C11H14O3 |
| Wikipedia | isobutyl salicylate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 194.23 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Complexity | 189.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c 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 Q S g m A I y D o A A B g C I A i D S C A A C A A A k I A A I i A E G C M g I J z a C N R q C c U A l 4 B E I u Y e I y C C O A A A A A A A I A A A A A A A A A B A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 46.5 |
| Monoisotopic Mass | 194.094 |
| Exact Mass | 194.094 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| 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+ | 0.8961 |
| Human Intestinal Absorption | HIA+ | 0.9949 |
| Caco-2 Permeability | Caco2+ | 0.8196 |
| P-glycoprotein Substrate | Non-substrate | 0.6481 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8763 |
| Non-inhibitor | 0.8738 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8685 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.9521 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7906 |
| CYP450 2D6 Substrate | Non-substrate | 0.8561 |
| CYP450 3A4 Substrate | Non-substrate | 0.6101 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6526 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8497 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9005 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7406 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9628 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8540 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9702 |
| Non-inhibitor | 0.9664 | |
| AMES Toxicity | Non AMES toxic | 0.8934 |
| Carcinogens | Non-carcinogens | 0.7591 |
| Fish Toxicity | High FHMT | 0.9506 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9391 |
| Honey Bee Toxicity | High HBT | 0.7879 |
| Biodegradation | Ready biodegradable | 0.7724 |
| Acute Oral Toxicity | III | 0.7810 |
| Carcinogenicity (Three-class) | Non-required | 0.6744 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.0215 | LogS |
| Caco-2 Permeability | 1.2889 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0636 | LD50, mol/kg |
| Fish Toxicity | 0.2933 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.9998 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Benzoic acid esters |
| Direct Parent | o-Hydroxybenzoic acid esters |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | O-hydroxybenzoic acid ester - Salicylic acid or derivatives - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Vinylogous acid - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as o-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is ortho-substituted with a hydroxy group. |
From ClassyFire