Cinnamyl isovalerate
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Cinnamyl isovalerate |
| CAS number | 140-27-2 |
| COE number | 454 |
| JECFA number | 654 |
| Flavouring type | substances |
| FL No. | 09.459 |
| 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 | 61091 |
| IUPAC Name | 3-phenylprop-2-enyl 3-methylbutanoate |
| InChI | InChI=1S/C14H18O2/c1-12(2)11-14(15)16-10-6-9-13-7-4-3-5-8-13/h3-9,12H,10-11H2,1-2H3 |
| InChI Key | FOCMOGKCPPTERB-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)CC(=O)OCC=CC1=CC=CC=C1 |
| Molecular Formula | C14H18O2 |
| Wikipedia | cinnamyl isovalerate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 218.296 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 6 |
| Complexity | 225.0 |
| 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 E A A I g I J D K A M R C C M A A k g A A I q A 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 | 218.131 |
| Exact Mass | 218.131 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 1 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9773 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.8136 |
| P-glycoprotein Substrate | Non-substrate | 0.6603 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8826 |
| Non-inhibitor | 0.9454 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8741 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6375 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8134 |
| CYP450 2D6 Substrate | Non-substrate | 0.9097 |
| CYP450 3A4 Substrate | Non-substrate | 0.6181 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5404 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8895 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9172 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8519 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9377 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6502 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9513 |
| Non-inhibitor | 0.9417 | |
| AMES Toxicity | Non AMES toxic | 0.8691 |
| Carcinogens | Non-carcinogens | 0.5220 |
| Fish Toxicity | High FHMT | 0.9844 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9996 |
| Honey Bee Toxicity | High HBT | 0.7699 |
| Biodegradation | Ready biodegradable | 0.6400 |
| Acute Oral Toxicity | III | 0.7675 |
| Carcinogenicity (Three-class) | Non-required | 0.5191 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.0072 | LogS |
| Caco-2 Permeability | 1.6954 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6714 | LD50, mol/kg |
| Fish Toxicity | 0.0612 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.3643 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Styrenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Styrenes |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Styrene - Fatty acid ester - Fatty acyl - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety. |
From ClassyFire