ISOVALERALDEHYDE GLYCERYL ACETAL
Relevant Data
Food Additives Approved in the United States
General Information
| CAS number: | 54355-74-7 |
| JECFA number: | 1733 |
| FEMA number: | 4380 |
| 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 | 71587178 |
| IUPAC Name | [2-(2-methylpropyl)-1,3-dioxolan-4-yl]methanol |
| InChI | InChI=1S/C8H16O3/c1-6(2)3-8-10-5-7(4-9)11-8/h6-9H,3-5H2,1-2H3 |
| InChI Key | VLJPLCWWQHTPAZ-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)CC1OCC(O1)CO |
| Molecular Formula | C8H16O3 |
| Wikipedia | 4-hydroxymethyl-2-(2-methylpropyl)-1,3-dioxolane |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 160.213 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Complexity | 114.0 |
| 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 C A A A D R S w g A M C C A A A B g 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 E A A A A A A i Q A A F A A A H 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 | 38.7 |
| Monoisotopic Mass | 160.11 |
| Exact Mass | 160.11 |
| XLogP3 | None |
| XLogP3-AA | 0.9 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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+ | 0.9436 |
| Human Intestinal Absorption | HIA+ | 0.9907 |
| Caco-2 Permeability | Caco2- | 0.5305 |
| P-glycoprotein Substrate | Non-substrate | 0.7158 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8095 |
| Non-inhibitor | 0.9275 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8682 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7238 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8826 |
| CYP450 2D6 Substrate | Non-substrate | 0.8318 |
| CYP450 3A4 Substrate | Non-substrate | 0.7115 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8299 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8436 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9105 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7929 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9357 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9260 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9633 |
| Non-inhibitor | 0.9433 | |
| AMES Toxicity | AMES toxic | 0.5400 |
| Carcinogens | Non-carcinogens | 0.7674 |
| Fish Toxicity | Low FHMT | 0.6212 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9391 |
| Honey Bee Toxicity | High HBT | 0.6957 |
| Biodegradation | Ready biodegradable | 0.5418 |
| Acute Oral Toxicity | III | 0.5628 |
| Carcinogenicity (Three-class) | Non-required | 0.5337 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.4102 | LogS |
| Caco-2 Permeability | 0.8916 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7593 | LD50, mol/kg |
| Fish Toxicity | 3.3449 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.2736 | 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 - Primary alcohol - Organooxygen compound - Alcohol - 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