Isopentyl salicylate
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Isopentyl salicylate |
| CAS number | 87-20-7 |
| COE number | 435 |
| JECFA number | 903 |
| Flavouring type | substances |
| FL No. | 09.751 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6874 |
| IUPAC Name | 3-methylbutyl 2-hydroxybenzoate |
| InChI | InChI=1S/C12H16O3/c1-9(2)7-8-15-12(14)10-5-3-4-6-11(10)13/h3-6,9,13H,7-8H2,1-2H3 |
| InChI Key | PMGCQNGBLMMXEW-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)CCOC(=O)C1=CC=CC=C1O |
| Molecular Formula | C12H16O3 |
| Wikipedia | isoamyl salicylate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 208.257 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 5 |
| Complexity | 201.0 |
| 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 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 | 208.11 |
| Exact Mass | 208.11 |
| 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+ | 0.8582 |
| Human Intestinal Absorption | HIA+ | 0.9914 |
| Caco-2 Permeability | Caco2+ | 0.8456 |
| P-glycoprotein Substrate | Non-substrate | 0.5605 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8922 |
| Non-inhibitor | 0.9313 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8059 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.9544 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7758 |
| CYP450 2D6 Substrate | Non-substrate | 0.8510 |
| CYP450 3A4 Substrate | Non-substrate | 0.5134 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8679 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6992 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8816 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5745 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9454 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9038 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9400 |
| Non-inhibitor | 0.9481 | |
| AMES Toxicity | Non AMES toxic | 0.8653 |
| Carcinogens | Non-carcinogens | 0.8434 |
| Fish Toxicity | High FHMT | 0.9430 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9826 |
| Honey Bee Toxicity | High HBT | 0.7399 |
| Biodegradation | Ready biodegradable | 0.7944 |
| Acute Oral Toxicity | III | 0.7779 |
| Carcinogenicity (Three-class) | Non-required | 0.6325 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.2050 | LogS |
| Caco-2 Permeability | 1.4018 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8315 | LD50, mol/kg |
| Fish Toxicity | -0.0953 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.3651 | 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