2-ETHYLHEXYL BENZOATE
Relevant Data
Food Additives Approved in the United States
General Information
| CAS number: | 5444-75-7 |
| JECFA number: | 2068 |
| FEMA number: | 4630 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2010 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Specs Code: | N |
| Report: | TRS 960-JECFA 73/108 |
| Tox Monograph: | FAS 64-JECFA 73/189 |
| Specification: | Compendium of FAO food additive specifications |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 94310 |
| IUPAC Name | 2-ethylhexyl benzoate |
| InChI | InChI=1S/C15H22O2/c1-3-5-9-13(4-2)12-17-15(16)14-10-7-6-8-11-14/h6-8,10-11,13H,3-5,9,12H2,1-2H3 |
| InChI Key | UADWUILHKRXHMM-UHFFFAOYSA-N |
| Canonical SMILES | CCCCC(CC)COC(=O)C1=CC=CC=C1 |
| Molecular Formula | C15H22O2 |
| Wikipedia | 2-ethylhexyl benzoate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 234.339 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 8 |
| Complexity | 207.0 |
| 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 A A A A D Q C g m A I y C I A A B A C I A i D S C A A C A A A k A A A I i A E A C M g I J j K A N R i C M Q A k w A E I q Y e I y C C O 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 | 26.3 |
| Monoisotopic Mass | 234.162 |
| Exact Mass | 234.162 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.9832 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.8479 |
| P-glycoprotein Substrate | Non-substrate | 0.6158 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9248 |
| Non-inhibitor | 0.7782 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7959 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6291 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8500 |
| CYP450 2D6 Substrate | Non-substrate | 0.8621 |
| CYP450 3A4 Substrate | Non-substrate | 0.6590 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5960 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8464 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8166 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8104 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9330 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6517 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9145 |
| Non-inhibitor | 0.8078 | |
| AMES Toxicity | Non AMES toxic | 0.9697 |
| Carcinogens | Non-carcinogens | 0.6623 |
| Fish Toxicity | High FHMT | 0.9808 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9998 |
| Honey Bee Toxicity | High HBT | 0.6837 |
| Biodegradation | Ready biodegradable | 0.8644 |
| Acute Oral Toxicity | III | 0.8278 |
| Carcinogenicity (Three-class) | Non-required | 0.5908 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.6704 | LogS |
| Caco-2 Permeability | 1.5709 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7029 | LD50, mol/kg |
| Fish Toxicity | 0.3076 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.9612 | 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 | Not available |
| Direct Parent | Benzoic acid esters |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Benzoate ester - Benzoyl - 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 benzoic acid esters. These are ester derivatives of benzoic acid. |
From ClassyFire