alpha-Pentylcinnamyl isovalerate
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | alpha-Pentylcinnamyl isovalerate |
| CAS number | 7493-80-3 |
| COE number | 463 |
| JECFA number | 678 |
| Flavouring type | substances |
| FL No. | 09.468 |
| 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 | 6435835 |
| IUPAC Name | [(2Z)-2-benzylideneheptyl] 3-methylbutanoate |
| InChI | InChI=1S/C19H28O2/c1-4-5-7-12-18(14-17-10-8-6-9-11-17)15-21-19(20)13-16(2)3/h6,8-11,14,16H,4-5,7,12-13,15H2,1-3H3/b18-14- |
| InChI Key | RNKTVAMGERKTEZ-JXAWBTAJSA-N |
| Canonical SMILES | CCCCCC(=CC1=CC=CC=C1)COC(=O)CC(C)C |
| Molecular Formula | C19H28O2 |
| Wikipedia | α-amylcinnamyl isovalerate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 288.431 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 10 |
| Complexity | 312.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B 4 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 e A w C 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 | 288.209 |
| Exact Mass | 288.209 |
| XLogP3 | None |
| XLogP3-AA | 6.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| 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+ | 0.9192 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7551 |
| P-glycoprotein Substrate | Substrate | 0.5211 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7149 |
| Non-inhibitor | 0.7435 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8055 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5368 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8694 |
| CYP450 2D6 Substrate | Non-substrate | 0.8759 |
| CYP450 3A4 Substrate | Substrate | 0.5612 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5895 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8545 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8793 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6940 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8113 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5864 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8510 |
| Non-inhibitor | 0.7614 | |
| AMES Toxicity | Non AMES toxic | 0.9250 |
| Carcinogens | Non-carcinogens | 0.6447 |
| Fish Toxicity | High FHMT | 0.9909 |
| Tetrahymena Pyriformis Toxicity | High TPT | 1.0000 |
| Honey Bee Toxicity | High HBT | 0.8095 |
| Biodegradation | Ready biodegradable | 0.9245 |
| Acute Oral Toxicity | III | 0.7895 |
| Carcinogenicity (Three-class) | Non-required | 0.5051 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -5.3051 | LogS |
| Caco-2 Permeability | 1.4628 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6160 | LD50, mol/kg |
| Fish Toxicity | 0.0393 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 2.3727 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty acid esters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fatty acid esters |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Fatty acid ester - Benzenoid - Monocyclic benzene moiety - 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 fatty acid esters. These are carboxylic ester derivatives of a fatty acid. |
From ClassyFire