BENZALDEHYDE PROPYLENE GLYCOL ACETAL
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | 4-METHYL-2-PHENYL-m-DIOXOLANE |
| Chemical Names: | 4-METHYL-2-PHENYL-1,3-DIOXOLANE |
| CAS number: | 2568-25-4 |
| COE number: | 2226 |
| JECFA number: | 839 |
| FEMA number: | 2130 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2001 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 909-JECFA 57/73 |
| Tox Monograph: | FAS 48-JECFA 57/227 |
| Specification: | COMPENDIUM ADDENDUM 9/FNP 52 Add.9/138 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 595928 |
| IUPAC Name | 4-methyl-2-phenyl-1,3-dioxolane |
| InChI | InChI=1S/C10H12O2/c1-8-7-11-10(12-8)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3 |
| InChI Key | CDIKGISJRLTLRA-UHFFFAOYSA-N |
| Canonical SMILES | CC1COC(O1)C2=CC=CC=C2 |
| Molecular Formula | C10H12O2 |
| Wikipedia | benzaldehyde propylene glycol acetal |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 164.204 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 141.0 |
| 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 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 C I g Z J i K A M R i i M A A k w A E O q A e A w C 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 | 164.084 |
| Exact Mass | 164.084 |
| XLogP3 | None |
| XLogP3-AA | 1.8 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| 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+ | 0.9760 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.6476 |
| P-glycoprotein Substrate | Non-substrate | 0.8207 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8961 |
| Non-inhibitor | 0.9328 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8672 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6913 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8148 |
| CYP450 2D6 Substrate | Non-substrate | 0.8749 |
| CYP450 3A4 Substrate | Non-substrate | 0.6969 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6186 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7794 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9115 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6447 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9734 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5581 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9745 |
| Non-inhibitor | 0.9574 | |
| AMES Toxicity | Non AMES toxic | 0.7639 |
| Carcinogens | Non-carcinogens | 0.7806 |
| Fish Toxicity | Low FHMT | 0.5442 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9290 |
| Honey Bee Toxicity | High HBT | 0.6166 |
| Biodegradation | Ready biodegradable | 0.8384 |
| Acute Oral Toxicity | III | 0.8396 |
| Carcinogenicity (Three-class) | Warning | 0.4551 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.7385 | LogS |
| Caco-2 Permeability | 1.4203 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7692 | LD50, mol/kg |
| Fish Toxicity | 2.0405 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1423 | 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