alpha,alpha-DIMETHYLPHENETHYL FORMATE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | BENZYL DIMETHYL CARBINYL FORMATE, 2-BENZYL-2-PROPYL FORMATE, DIMETHYL BENZYL CARBINYL FORMATE |
| CAS number: | 10058-43-2 |
| JECFA number: | 1654 |
| FEMA number: | 2395 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2007 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 947-JECFA68/ |
| Tox Monograph: | FAS 59-JECFA68/ |
| Specification: | FAO JECFA Monographs 4- JECFA 68/ . N |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61464 |
| IUPAC Name | (2-methyl-1-phenylpropan-2-yl) formate |
| InChI | InChI=1S/C11H14O2/c1-11(2,13-9-12)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3 |
| InChI Key | CFSCYYFRHIBXMS-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)(CC1=CC=CC=C1)OC=O |
| Molecular Formula | C11H14O2 |
| Wikipedia | α,α-dimethylphenethyl formate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 178.231 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Complexity | 158.0 |
| 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 E S A m A M y C I A A B A C I A i B C i 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 A I A A k w A E 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 | 178.099 |
| Exact Mass | 178.099 |
| XLogP3 | None |
| XLogP3-AA | 2.7 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| 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+ | 0.9851 |
| Human Intestinal Absorption | HIA+ | 0.9967 |
| Caco-2 Permeability | Caco2+ | 0.8171 |
| P-glycoprotein Substrate | Non-substrate | 0.6856 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8182 |
| Non-inhibitor | 0.9128 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8938 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8256 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8321 |
| CYP450 2D6 Substrate | Non-substrate | 0.9315 |
| CYP450 3A4 Substrate | Non-substrate | 0.5533 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5380 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7308 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8584 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8222 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8889 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8038 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9770 |
| Non-inhibitor | 0.9387 | |
| AMES Toxicity | Non AMES toxic | 0.9715 |
| Carcinogens | Carcinogens | 0.5508 |
| Fish Toxicity | High FHMT | 0.7999 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9576 |
| Honey Bee Toxicity | High HBT | 0.7983 |
| Biodegradation | Not ready biodegradable | 0.5294 |
| Acute Oral Toxicity | III | 0.7901 |
| Carcinogenicity (Three-class) | Non-required | 0.5041 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.1096 | LogS |
| Caco-2 Permeability | 1.5387 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6883 | LD50, mol/kg |
| Fish Toxicity | 1.1511 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4431 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Phenylpropanes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylpropanes |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenylpropane - 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 phenylpropanes. These are organic compounds containing a phenylpropane moiety. |
From ClassyFire