Cinnamyl benzoate
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Cinnamyl benzoate |
| CAS number | 5320-75-2 |
| COE number | 743 |
| JECFA number | 760 |
| Flavouring type | substances |
| FL No. | 09.780 |
| 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 | 5705112 |
| IUPAC Name | [(E)-3-phenylprop-2-enyl] benzoate |
| InChI | InChI=1S/C16H14O2/c17-16(15-11-5-2-6-12-15)18-13-7-10-14-8-3-1-4-9-14/h1-12H,13H2/b10-7+ |
| InChI Key | UARVBDPGNUHYQT-JXMROGBWSA-N |
| Canonical SMILES | C1=CC=C(C=C1)C=CCOC(=O)C2=CC=CC=C2 |
| Molecular Formula | C16H14O2 |
| Wikipedia | cinnamyl benzoate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 238.286 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 5 |
| Complexity | 271.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c 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 Y A A A A A A A A A A B Q A A A G g A A A A A A D A C g m A I w C I A A B A C I A i D S C A A C A A A k A A A I i A E A C M g I J j K A N R i C M Q A k w A E I q Y e I y C C 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 | 238.099 |
| Exact Mass | 238.099 |
| 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+ | 0.9837 |
| Human Intestinal Absorption | HIA+ | 0.9971 |
| Caco-2 Permeability | Caco2+ | 0.8763 |
| P-glycoprotein Substrate | Non-substrate | 0.7742 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8539 |
| Non-inhibitor | 0.7598 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7642 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5764 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7861 |
| CYP450 2D6 Substrate | Non-substrate | 0.9397 |
| CYP450 3A4 Substrate | Non-substrate | 0.7457 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8862 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7181 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9271 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.6044 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9594 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.7876 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9456 |
| Non-inhibitor | 0.9568 | |
| AMES Toxicity | Non AMES toxic | 0.8441 |
| Carcinogens | Non-carcinogens | 0.5979 |
| Fish Toxicity | High FHMT | 0.9756 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9998 |
| Honey Bee Toxicity | High HBT | 0.7900 |
| Biodegradation | Ready biodegradable | 0.6130 |
| Acute Oral Toxicity | III | 0.8495 |
| Carcinogenicity (Three-class) | Non-required | 0.6683 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.8228 | LogS |
| Caco-2 Permeability | 1.7597 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8021 | LD50, mol/kg |
| Fish Toxicity | -0.3963 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.8084 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzoic acid esters |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Benzoate ester - Styrene - Benzoyl - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. |
From ClassyFire