Cinnamyl formate
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Cinnamyl formate |
| CAS number | 104-65-4 |
| COE number | 352 |
| JECFA number | 649 |
| Flavouring type | substances |
| FL No. | 09.085 |
| 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 | 5354883 |
| IUPAC Name | [(E)-3-phenylprop-2-enyl] formate |
| InChI | InChI=1S/C10H10O2/c11-9-12-8-4-7-10-5-2-1-3-6-10/h1-7,9H,8H2/b7-4+ |
| InChI Key | LBHJXKYRYCUGPD-QPJJXVBHSA-N |
| Canonical SMILES | C1=CC=C(C=C1)C=CCOC=O |
| Molecular Formula | C10H10O2 |
| Wikipedia | cinnamyl formate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 162.188 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Complexity | 146.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c 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 w 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 g 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 | 162.068 |
| Exact Mass | 162.068 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| 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+ | 0.9819 |
| Human Intestinal Absorption | HIA+ | 0.9966 |
| Caco-2 Permeability | Caco2+ | 0.8676 |
| P-glycoprotein Substrate | Non-substrate | 0.8157 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9487 |
| Non-inhibitor | 0.9066 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8303 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6038 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8224 |
| CYP450 2D6 Substrate | Non-substrate | 0.9403 |
| CYP450 3A4 Substrate | Non-substrate | 0.7794 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6765 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9090 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9452 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7736 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9756 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6036 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9426 |
| Non-inhibitor | 0.9822 | |
| AMES Toxicity | Non AMES toxic | 0.9088 |
| Carcinogens | Non-carcinogens | 0.5883 |
| Fish Toxicity | High FHMT | 0.9210 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9992 |
| Honey Bee Toxicity | High HBT | 0.8126 |
| Biodegradation | Ready biodegradable | 0.8619 |
| Acute Oral Toxicity | III | 0.9384 |
| Carcinogenicity (Three-class) | Non-required | 0.6888 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.3890 | LogS |
| Caco-2 Permeability | 1.7960 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7796 | LD50, mol/kg |
| Fish Toxicity | 0.1567 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.9254 | 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 - 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