2-METHYL-4-PHENYL-2-BUTYL ACETATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 2-METHYL-4-PHENYL-2-BUTYL ACETATE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 103-07-1 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7633 |
| IUPAC Name | (2-methyl-4-phenylbutan-2-yl) acetate |
| InChI | InChI=1S/C13H18O2/c1-11(14)15-13(2,3)10-9-12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3 |
| InChI Key | ZXFNOEJFYLQUSB-UHFFFAOYSA-N |
| Canonical SMILES | CC(=O)OC(C)(C)CCC1=CC=CC=C1 |
| Molecular Formula | C13H18O2 |
| Wikipedia | 2-methyl-4-phenyl-2-acetoxybutane |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 206.285 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 5 |
| 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 E S A m A A 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 A A A I g I I C K A E R C C I A A k g A A I i A e A w O 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 | 206.131 |
| Exact Mass | 206.131 |
| XLogP3 | None |
| XLogP3-AA | 3.0 |
| 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 | 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+ | 0.9894 |
| Human Intestinal Absorption | HIA+ | 0.9933 |
| Caco-2 Permeability | Caco2+ | 0.8156 |
| P-glycoprotein Substrate | Non-substrate | 0.6040 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7968 |
| Non-inhibitor | 0.7500 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8433 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7328 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8110 |
| CYP450 2D6 Substrate | Non-substrate | 0.9029 |
| CYP450 3A4 Substrate | Substrate | 0.5861 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5753 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7864 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8699 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8064 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8751 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8421 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9593 |
| Non-inhibitor | 0.8673 | |
| AMES Toxicity | Non AMES toxic | 0.9579 |
| Carcinogens | Non-carcinogens | 0.5506 |
| Fish Toxicity | High FHMT | 0.8016 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9909 |
| Honey Bee Toxicity | High HBT | 0.7777 |
| Biodegradation | Not ready biodegradable | 0.5429 |
| Acute Oral Toxicity | III | 0.8298 |
| Carcinogenicity (Three-class) | Non-required | 0.4899 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.9499 | LogS |
| Caco-2 Permeability | 1.6212 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6311 | LD50, mol/kg |
| Fish Toxicity | 0.9137 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.3216 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzene and substituted derivatives |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Monocyclic benzene moiety - 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 benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. |
From ClassyFire