OCTANAL
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | ALDEHYDE C-8, CAPRYLIC ALDEHYDE |
| Chemical Names: | OCTANAL |
| CAS number: | 120-51-4 |
| COE number: | 97 |
| JECFA number: | 24 |
| FEMA number: | 2138 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2002 |
| ADI: | 0-0.1 mg/kg bw (1984) |
| Meeting: | 49 |
| Specs Code: | R |
| Comments: | No safety concern at current levels of intake when used as a flavouring agent; secondary components do not raise a safety concern. |
| Report: | TRS 913-JECFA 59/111 |
| Tox Monograph: | FAS 40-JECFA 49/147 (1997) |
| Specification: | COMPENDIUM ADDENDUM 11/FNP 52 Add.11/94 (2003) |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 2345 |
| IUPAC Name | benzyl benzoate |
| InChI | InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2 |
| InChI Key | SESFRYSPDFLNCH-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2 |
| Molecular Formula | C14H12O2 |
| Wikipedia | benzyl benzoate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 212.248 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Complexity | 213.0 |
| 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 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 | 212.084 |
| Exact Mass | 212.084 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9849 |
| Human Intestinal Absorption | HIA+ | 0.9940 |
| Caco-2 Permeability | Caco2+ | 0.8855 |
| P-glycoprotein Substrate | Non-substrate | 0.8003 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9019 |
| Non-inhibitor | 0.8447 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7574 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8037 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8089 |
| CYP450 2D6 Substrate | Non-substrate | 0.9439 |
| CYP450 3A4 Substrate | Non-substrate | 0.7702 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.9025 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7572 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9363 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5065 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9728 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6527 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9582 |
| Non-inhibitor | 0.9498 | |
| AMES Toxicity | Non AMES toxic | 0.9570 |
| Carcinogens | Non-carcinogens | 0.5963 |
| Fish Toxicity | High FHMT | 0.9243 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9978 |
| Honey Bee Toxicity | High HBT | 0.7448 |
| Biodegradation | Ready biodegradable | 0.7689 |
| Acute Oral Toxicity | III | 0.8433 |
| Carcinogenicity (Three-class) | Non-required | 0.6704 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.2513 | LogS |
| Caco-2 Permeability | 1.7546 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0165 | LD50, mol/kg |
| Fish Toxicity | 0.4456 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.3247 | 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 | Benzyloxycarbonyl - Benzoate ester - 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