Guaiacol isobutyrate
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Guaiacol isobutyrate |
| CAS number | 723759-62-4 |
| Flavouring type | substances |
| FL No. | 09.945 |
| 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 | 836904 |
| IUPAC Name | (2-methoxyphenyl) 2-methylpropanoate |
| InChI | InChI=1S/C11H14O3/c1-8(2)11(12)14-10-7-5-4-6-9(10)13-3/h4-8H,1-3H3 |
| InChI Key | YXJFCJJDNPANPU-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)C(=O)OC1=CC=CC=C1OC |
| Molecular Formula | C11H14O3 |
| Wikipedia | guaiacol isobutyrate |
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 | 4 |
| Complexity | 189.0 |
| 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 Q 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 i 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+ | 0.8308 |
| Human Intestinal Absorption | HIA+ | 0.9958 |
| Caco-2 Permeability | Caco2+ | 0.8723 |
| P-glycoprotein Substrate | Non-substrate | 0.6862 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7120 |
| Non-inhibitor | 0.9199 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9051 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.9229 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8000 |
| CYP450 2D6 Substrate | Non-substrate | 0.7395 |
| CYP450 3A4 Substrate | Non-substrate | 0.5000 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5876 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9125 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9688 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7306 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9499 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7590 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9839 |
| Non-inhibitor | 0.9537 | |
| AMES Toxicity | Non AMES toxic | 0.7904 |
| Carcinogens | Non-carcinogens | 0.8021 |
| Fish Toxicity | High FHMT | 0.9146 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.5769 |
| Honey Bee Toxicity | High HBT | 0.8577 |
| Biodegradation | Ready biodegradable | 0.6369 |
| Acute Oral Toxicity | III | 0.8409 |
| Carcinogenicity (Three-class) | Non-required | 0.5584 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.7783 | LogS |
| Caco-2 Permeability | 1.4252 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1996 | LD50, mol/kg |
| Fish Toxicity | 1.3389 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0632 | 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 - Monocyclic benzene moiety - 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