alpha-Pentylcinnamyl acetate
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | alpha-Pentylcinnamyl acetate |
| CAS number | 7493-78-9 |
| COE number | 216 |
| JECFA number | 677 |
| Flavouring type | substances |
| FL No. | 09.026 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5371723 |
| IUPAC Name | [(2Z)-2-benzylideneheptyl] acetate |
| InChI | InChI=1S/C16H22O2/c1-3-4-6-11-16(13-18-14(2)17)12-15-9-7-5-8-10-15/h5,7-10,12H,3-4,6,11,13H2,1-2H3/b16-12- |
| InChI Key | CMJSVJIGLBDCME-VBKFSLOCSA-N |
| Canonical SMILES | CCCCCC(=CC1=CC=CC=C1)COC(=O)C |
| Molecular Formula | C16H22O2 |
| Wikipedia | (Z)-α-amylcinnamyl acetate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 246.35 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 8 |
| Complexity | 262.0 |
| 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 A 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 I g I J C 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 | 246.162 |
| Exact Mass | 246.162 |
| XLogP3 | None |
| XLogP3-AA | 4.9 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| 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+ | 0.9435 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7952 |
| P-glycoprotein Substrate | Substrate | 0.5000 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7976 |
| Non-inhibitor | 0.6781 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7723 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5501 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8715 |
| CYP450 2D6 Substrate | Non-substrate | 0.8670 |
| CYP450 3A4 Substrate | Non-substrate | 0.5555 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5239 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8697 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8375 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7335 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8544 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6841 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8357 |
| Non-inhibitor | 0.8019 | |
| AMES Toxicity | Non AMES toxic | 0.9242 |
| Carcinogens | Non-carcinogens | 0.7116 |
| Fish Toxicity | High FHMT | 0.9887 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9999 |
| Honey Bee Toxicity | High HBT | 0.7905 |
| Biodegradation | Ready biodegradable | 0.9579 |
| Acute Oral Toxicity | III | 0.8482 |
| Carcinogenicity (Three-class) | Non-required | 0.5581 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.6331 | LogS |
| Caco-2 Permeability | 1.4800 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4480 | LD50, mol/kg |
| Fish Toxicity | 0.0618 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 2.1649 | 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