GUAICOL BUTYRATE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| CAS number: | 4112-92-9 |
| JECFA number: | 2015 |
| FEMA number: | 4607 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2010 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Specs Code: | N |
| Report: | TRS 960-JECFA 73/114 |
| Tox Monograph: | FAS 64-JECFA 73/207 |
| Specification: | Compendium of FAO food additive specifications |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 77756 |
| IUPAC Name | (2-methoxyphenyl) butanoate |
| InChI | InChI=1S/C11H14O3/c1-3-6-11(12)14-10-8-5-4-7-9(10)13-2/h4-5,7-8H,3,6H2,1-2H3 |
| InChI Key | ZPWOACJMDUYOJH-UHFFFAOYSA-N |
| Canonical SMILES | CCCC(=O)OC1=CC=CC=C1OC |
| Molecular Formula | C11H14O3 |
| Wikipedia | guaiacol butyrate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 194.23 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 5 |
| Complexity | 179.0 |
| 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 C A S A k A I y D o A A B A C I A C D S C A A C C A A g I A A I i A E G i I g N J j K E M R q C O i K k w B E K q A e A Q A A A A A A A A A A A Q A A A A A A A A A C A A A A A A A A A A A = = |
| Topological Polar Surface Area | 35.5 |
| Monoisotopic Mass | 194.094 |
| Exact Mass | 194.094 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| 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
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.8862 |
| Human Intestinal Absorption | HIA+ | 0.9957 |
| Caco-2 Permeability | Caco2+ | 0.8704 |
| P-glycoprotein Substrate | Non-substrate | 0.6330 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6683 |
| Non-inhibitor | 0.8603 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8825 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8962 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8307 |
| CYP450 2D6 Substrate | Non-substrate | 0.8171 |
| CYP450 3A4 Substrate | Non-substrate | 0.5075 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7395 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7658 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9118 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5633 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9630 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7446 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9359 |
| Non-inhibitor | 0.9112 | |
| AMES Toxicity | Non AMES toxic | 0.9227 |
| Carcinogens | Non-carcinogens | 0.8545 |
| Fish Toxicity | High FHMT | 0.8191 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9110 |
| Honey Bee Toxicity | High HBT | 0.7495 |
| Biodegradation | Ready biodegradable | 0.8350 |
| Acute Oral Toxicity | III | 0.8320 |
| Carcinogenicity (Three-class) | Non-required | 0.5141 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.8023 | LogS |
| Caco-2 Permeability | 1.3464 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9531 | LD50, mol/kg |
| Fish Toxicity | 0.9551 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2595 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Phenol esters |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenol esters |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenol ester - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Fatty acid ester - Monocyclic benzene moiety - Fatty acyl - Carboxylic acid ester - Carboxylic acid derivative - Ether - Monocarboxylic acid or derivatives - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. |
From ClassyFire