PHENYLACETALDEHYDE DIISOBUTYL ACETAL
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | PHENYLACETALDEHYDE DIISOBUTYL ACETAL |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 68345-22-2 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 71544 |
| IUPAC Name | 2,2-bis(2-methylpropoxy)ethylbenzene |
| InChI | InChI=1S/C16H26O2/c1-13(2)11-17-16(18-12-14(3)4)10-15-8-6-5-7-9-15/h5-9,13-14,16H,10-12H2,1-4H3 |
| InChI Key | IORFKGJOBOCHPX-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)COC(CC1=CC=CC=C1)OCC(C)C |
| Molecular Formula | C16H26O2 |
| Wikipedia | phenyl acetaldehyde diisobutyl acetal |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 250.382 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 8 |
| Complexity | 183.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B 4 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 C w m A M y C I A A B A C A A i B C A A A C A A A g A A A I i A A A A I g Y I C K A E R C i I A A k w A E M i A e A w K 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 | 18.5 |
| Monoisotopic Mass | 250.193 |
| Exact Mass | 250.193 |
| XLogP3 | None |
| XLogP3-AA | 4.7 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| 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+ | 0.9470 |
| Human Intestinal Absorption | HIA+ | 0.9933 |
| Caco-2 Permeability | Caco2+ | 0.7487 |
| P-glycoprotein Substrate | Non-substrate | 0.7002 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8878 |
| Non-inhibitor | 0.9187 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8408 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7102 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8501 |
| CYP450 2D6 Substrate | Non-substrate | 0.8682 |
| CYP450 3A4 Substrate | Non-substrate | 0.6438 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7475 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8974 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9092 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8393 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9340 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7617 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8683 |
| Non-inhibitor | 0.8926 | |
| AMES Toxicity | Non AMES toxic | 0.8603 |
| Carcinogens | Carcinogens | 0.5775 |
| Fish Toxicity | High FHMT | 0.9573 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9955 |
| Honey Bee Toxicity | High HBT | 0.7619 |
| Biodegradation | Not ready biodegradable | 0.7820 |
| Acute Oral Toxicity | III | 0.8926 |
| Carcinogenicity (Three-class) | Non-required | 0.5065 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.4237 | LogS |
| Caco-2 Permeability | 1.5054 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8065 | LD50, mol/kg |
| Fish Toxicity | 0.9817 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.1776 | 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 - Acetal - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - 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