PHENYLACETALDEHYDE 2,3-BUTYLENE GLYCOL ACETAL
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | PHENYLACETALDEHYDE 2,3-BUTYLENE GLYCOL ACETAL |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 5468-06-4 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 230525 |
| IUPAC Name | 2-benzyl-4,5-dimethyl-1,3-dioxolane |
| InChI | InChI=1S/C12H16O2/c1-9-10(2)14-12(13-9)8-11-6-4-3-5-7-11/h3-7,9-10,12H,8H2,1-2H3 |
| InChI Key | VMVFTCHLZRRVDJ-UHFFFAOYSA-N |
| Canonical SMILES | CC1C(OC(O1)CC2=CC=CC=C2)C |
| Molecular Formula | C12H16O2 |
| Wikipedia | phenylacetaldehyde 2,3-butylene glycol acetal |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 192.258 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 165.0 |
| 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 S 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 B S 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 Z I C K A E R C i I A A k w A E O 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 | 192.115 |
| Exact Mass | 192.115 |
| XLogP3 | None |
| XLogP3-AA | 2.7 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| 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+ | 0.9898 |
| Human Intestinal Absorption | HIA+ | 0.9919 |
| Caco-2 Permeability | Caco2+ | 0.6934 |
| P-glycoprotein Substrate | Non-substrate | 0.8231 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7406 |
| Non-inhibitor | 0.8974 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8692 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6912 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8326 |
| CYP450 2D6 Substrate | Non-substrate | 0.8685 |
| CYP450 3A4 Substrate | Non-substrate | 0.6644 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5789 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8709 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9136 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5799 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9016 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6065 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9105 |
| Non-inhibitor | 0.9450 | |
| AMES Toxicity | Non AMES toxic | 0.8532 |
| Carcinogens | Non-carcinogens | 0.7646 |
| Fish Toxicity | Low FHMT | 0.6399 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9115 |
| Honey Bee Toxicity | High HBT | 0.6727 |
| Biodegradation | Not ready biodegradable | 0.6762 |
| Acute Oral Toxicity | III | 0.7233 |
| Carcinogenicity (Three-class) | Warning | 0.3857 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.2803 | LogS |
| Caco-2 Permeability | 1.1780 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0885 | LD50, mol/kg |
| Fish Toxicity | 1.7855 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.0836 | 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 heteromonocyclic compounds |
| Substituents | Monocyclic benzene moiety - Meta-dioxolane - Oxacycle - Organoheterocyclic compound - Acetal - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteromonocyclic 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