CINNAMYL BUTYRATE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | 3-PHENYLALLYL BUTYRATE |
| Chemical Names: | CINNAMYL BUTYRATE |
| CAS number: | 103-61-7 |
| COE number: | 279 |
| JECFA number: | 652 |
| FEMA number: | 2296 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2000 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 901-JECFA 55/22 |
| Tox Monograph: | FAS 46-JECFA 55/79 |
| Specification: | COMPENDIUM ADDENDUM 9/FNP 52 Add.9/122 (2001) |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5355254 |
| IUPAC Name | [(E)-3-phenylprop-2-enyl] butanoate |
| InChI | InChI=1S/C13H16O2/c1-2-7-13(14)15-11-6-10-12-8-4-3-5-9-12/h3-6,8-10H,2,7,11H2,1H3/b10-6+ |
| InChI Key | YZYPQKZWNXANRB-UXBLZVDNSA-N |
| Canonical SMILES | CCCC(=O)OCC=CC1=CC=CC=C1 |
| Molecular Formula | C13H16O2 |
| Wikipedia | cinnamyl butyrate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 204.269 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 6 |
| Complexity | 203.0 |
| 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 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 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 | 204.115 |
| Exact Mass | 204.115 |
| XLogP3 | None |
| XLogP3-AA | 3.1 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| 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+ | 0.9694 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.8176 |
| P-glycoprotein Substrate | Non-substrate | 0.6513 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8535 |
| Non-inhibitor | 0.8448 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8228 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.7753 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8129 |
| CYP450 2D6 Substrate | Non-substrate | 0.8986 |
| CYP450 3A4 Substrate | Non-substrate | 0.6819 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6831 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8483 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9053 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6105 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9151 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5219 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7955 |
| Non-inhibitor | 0.9112 | |
| AMES Toxicity | Non AMES toxic | 0.8820 |
| Carcinogens | Non-carcinogens | 0.6956 |
| Fish Toxicity | High FHMT | 0.9812 |
| Tetrahymena Pyriformis Toxicity | High TPT | 1.0000 |
| Honey Bee Toxicity | High HBT | 0.7264 |
| Biodegradation | Ready biodegradable | 0.8241 |
| Acute Oral Toxicity | III | 0.8546 |
| Carcinogenicity (Three-class) | Non-required | 0.5286 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.3238 | LogS |
| Caco-2 Permeability | 1.6161 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8245 | LD50, mol/kg |
| Fish Toxicity | 0.2792 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.0783 | 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 - Fatty acid ester - Fatty acyl - 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