HYDROXYCITRONELLAL PROPYLENEGLYCOL ACETAL
Relevant Data
Food Additives Approved in the United States
General Information
| CAS number: | 93804-64-9 |
| JECFA number: | 1975 |
| FEMA number: | 4485 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2010 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Specs Code: | N |
| Report: | TRS 960-JECFA 73/71 |
| Specification: | Compendium of FAO food additive specifications |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 2839751 |
| IUPAC Name | 2,6-dimethyl-7-(4-methyl-1,3-dioxolan-2-yl)heptan-2-ol |
| InChI | InChI=1S/C13H26O3/c1-10(6-5-7-13(3,4)14)8-12-15-9-11(2)16-12/h10-12,14H,5-9H2,1-4H3 |
| InChI Key | AKZXNDJMPSPJQM-UHFFFAOYSA-N |
| Canonical SMILES | CC1COC(O1)CC(C)CCCC(C)(C)O |
| Molecular Formula | C13H26O3 |
| Wikipedia | hydroxycitronellal propyleneglycol acetal |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 230.348 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 6 |
| Complexity | 203.0 |
| 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 V 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 A A I A A A A i Q A A E A A A G A A G A w P 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 | 38.7 |
| Monoisotopic Mass | 230.188 |
| Exact Mass | 230.188 |
| XLogP3 | None |
| XLogP3-AA | 2.6 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 3 |
| 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+ | 0.9707 |
| Human Intestinal Absorption | HIA+ | 0.9580 |
| Caco-2 Permeability | Caco2+ | 0.5567 |
| P-glycoprotein Substrate | Substrate | 0.5000 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7906 |
| Non-inhibitor | 0.6365 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8602 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7131 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8387 |
| CYP450 2D6 Substrate | Non-substrate | 0.8351 |
| CYP450 3A4 Substrate | Substrate | 0.5470 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8625 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7396 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9293 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8454 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8580 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9254 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9855 |
| Non-inhibitor | 0.8481 | |
| AMES Toxicity | Non AMES toxic | 0.8458 |
| Carcinogens | Non-carcinogens | 0.8558 |
| Fish Toxicity | Low FHMT | 0.6403 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9971 |
| Honey Bee Toxicity | High HBT | 0.7029 |
| Biodegradation | Not ready biodegradable | 0.7692 |
| Acute Oral Toxicity | III | 0.6900 |
| Carcinogenicity (Three-class) | Non-required | 0.6295 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.0888 | LogS |
| Caco-2 Permeability | 1.0357 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7115 | LD50, mol/kg |
| Fish Toxicity | 2.5296 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.8406 | 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 | Tertiary alcohol - Meta-dioxolane - Oxacycle - Acetal - Organic oxygen compound - Hydrocarbon derivative - 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