ISOBUTYL CINNAMATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | ISOBUTYL CINNAMATE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 122-67-8 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 778574 |
| IUPAC Name | 2-methylpropyl (E)-3-phenylprop-2-enoate |
| InChI | InChI=1S/C13H16O2/c1-11(2)10-15-13(14)9-8-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3/b9-8+ |
| InChI Key | IQZUZPKOFSOVET-CMDGGOBGSA-N |
| Canonical SMILES | CC(C)COC(=O)C=CC1=CC=CC=C1 |
| Molecular Formula | C13H16O2 |
| Wikipedia | isobutyl cinnamate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 204.269 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 5 |
| Complexity | 213.0 |
| 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 g A A A I i A A A A M g I J C K A M R C C M A A g g A A I q Y c A g A A 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 | 204.115 |
| Exact Mass | 204.115 |
| 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 | 1 |
| 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+ | 0.9811 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.8570 |
| P-glycoprotein Substrate | Non-substrate | 0.7151 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9079 |
| Non-inhibitor | 0.8687 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8680 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7089 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8018 |
| CYP450 2D6 Substrate | Non-substrate | 0.9105 |
| CYP450 3A4 Substrate | Non-substrate | 0.6387 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5286 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8769 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9263 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8783 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9673 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6806 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9693 |
| Non-inhibitor | 0.9710 | |
| AMES Toxicity | Non AMES toxic | 0.9218 |
| Carcinogens | Carcinogens | 0.5000 |
| Fish Toxicity | High FHMT | 0.9808 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9994 |
| Honey Bee Toxicity | High HBT | 0.8031 |
| Biodegradation | Ready biodegradable | 0.7837 |
| Acute Oral Toxicity | III | 0.6844 |
| Carcinogenicity (Three-class) | Non-required | 0.5984 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.8549 | LogS |
| Caco-2 Permeability | 1.8086 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4901 | LD50, mol/kg |
| Fish Toxicity | 0.0938 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.2100 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Phenylpropanoids and polyketides |
| Class | Cinnamic acids and derivatives |
| Subclass | Cinnamic acid esters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Cinnamic acid esters |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Cinnamic acid ester - Styrene - Fatty acid ester - Monocyclic benzene moiety - Benzenoid - Fatty acyl - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organic oxygen compound - Carbonyl group - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid. |
From ClassyFire