ISOVALERALDEHYDE PROPYLENEGLYCOL ACETAL
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | 4-METHYL-2-(2-METHYLPROPYL)-1,3-DIOXOLANE |
| CAS number: | 18433-93-7 |
| JECFA number: | 1732 |
| FEMA number: | 4286 |
| 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 | 86733 |
| IUPAC Name | 4-methyl-2-(2-methylpropyl)-1,3-dioxolane |
| InChI | InChI=1S/C8H16O2/c1-6(2)4-8-9-5-7(3)10-8/h6-8H,4-5H2,1-3H3 |
| InChI Key | PDVLTWPJDBXATJ-UHFFFAOYSA-N |
| Canonical SMILES | CC1COC(O1)CC(C)C |
| Molecular Formula | C8H16O2 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 144.214 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 101.0 |
| 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 A A A A A A A A A A A A A A A A A G g A A A A A A D R S w g A M C C A A A B 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 R A A A A A A A i A A A E A A A G A A A A A A A I 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 | 144.115 |
| Exact Mass | 144.115 |
| XLogP3 | None |
| XLogP3-AA | 2.0 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| 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+ | 0.9841 |
| Human Intestinal Absorption | HIA+ | 0.9919 |
| Caco-2 Permeability | Caco2+ | 0.5854 |
| P-glycoprotein Substrate | Non-substrate | 0.7954 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6966 |
| Non-inhibitor | 0.6449 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8691 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6561 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8798 |
| CYP450 2D6 Substrate | Non-substrate | 0.8353 |
| CYP450 3A4 Substrate | Non-substrate | 0.5725 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7399 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7779 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8950 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7609 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9073 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7866 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9493 |
| Non-inhibitor | 0.8911 | |
| AMES Toxicity | Non AMES toxic | 0.6216 |
| Carcinogens | Non-carcinogens | 0.6550 |
| Fish Toxicity | Low FHMT | 0.6822 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8186 |
| Honey Bee Toxicity | High HBT | 0.7327 |
| Biodegradation | Ready biodegradable | 0.5185 |
| Acute Oral Toxicity | III | 0.7944 |
| Carcinogenicity (Three-class) | Non-required | 0.5114 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.2174 | LogS |
| Caco-2 Permeability | 1.0927 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7169 | LD50, mol/kg |
| Fish Toxicity | 2.4505 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1109 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Dioxolanes |
| Subclass | 1,3-dioxolanes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 1,3-dioxolanes |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Meta-dioxolane - Oxacycle - Acetal - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as 1,3-dioxolanes. These are organic compounds containing 1,3-dioxolane, an aliphatic five-member ring with two oxygen atoms in ring positions 1 and 3. |
From ClassyFire