alpha-Pentylcinnamyl formate
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | alpha-Pentylcinnamyl formate |
| CAS number | 7493-79-0 |
| COE number | 357 |
| JECFA number | 676 |
| Flavouring type | substances |
| FL No. | 09.090 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | At least 85 %; secondary component 10-12 % alpha-amylcinnamyl alcohol |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6435834 |
| IUPAC Name | [(2Z)-2-benzylideneheptyl] formate |
| InChI | InChI=1S/C15H20O2/c1-2-3-5-10-15(12-17-13-16)11-14-8-6-4-7-9-14/h4,6-9,11,13H,2-3,5,10,12H2,1H3/b15-11- |
| InChI Key | AWNFWGNFOOJDNO-PTNGSMBKSA-N |
| Canonical SMILES | CCCCCC(=CC1=CC=CC=C1)COC=O |
| Molecular Formula | C15H20O2 |
| Wikipedia | (Z)-α-amylcinnamyl formate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 232.323 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 8 |
| Complexity | 227.0 |
| 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 A C g m A M y C I A A B A C I A i B C i A A C A A A g A A A I i A A A A I g I J C K A M R C A 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 | 232.146 |
| Exact Mass | 232.146 |
| XLogP3 | None |
| XLogP3-AA | 4.9 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| 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+ | 0.9349 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7747 |
| P-glycoprotein Substrate | Substrate | 0.5000 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7991 |
| Non-inhibitor | 0.7071 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7521 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4775 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8469 |
| CYP450 2D6 Substrate | Non-substrate | 0.8721 |
| CYP450 3A4 Substrate | Non-substrate | 0.6045 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5845 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8544 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8541 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6572 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8975 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6786 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7907 |
| Non-inhibitor | 0.8185 | |
| AMES Toxicity | Non AMES toxic | 0.9226 |
| Carcinogens | Non-carcinogens | 0.7466 |
| Fish Toxicity | High FHMT | 0.9893 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9999 |
| Honey Bee Toxicity | High HBT | 0.7763 |
| Biodegradation | Ready biodegradable | 0.9671 |
| Acute Oral Toxicity | III | 0.8316 |
| Carcinogenicity (Three-class) | Non-required | 0.5365 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.7525 | LogS |
| Caco-2 Permeability | 1.4386 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4174 | LD50, mol/kg |
| Fish Toxicity | 0.2454 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 2.0813 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzene and substituted derivatives |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | 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 benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. |
From ClassyFire