HEXANAL BUTANE-2,3-DIOL ACETAL
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | HEXANAL BUTANE-2,3-DIOL ACETAL |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 155639-75-1 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 11084346 |
| IUPAC Name | 4,5-dimethyl-2-pentyl-1,3-dioxolane |
| InChI | InChI=1S/C10H20O2/c1-4-5-6-7-10-11-8(2)9(3)12-10/h8-10H,4-7H2,1-3H3 |
| InChI Key | CMOJDAJROWMHLQ-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCC1OC(C(O1)C)C |
| Molecular Formula | C10H20O2 |
| Wikipedia | hexanal butane-2,3-diol acetal |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 172.268 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Complexity | 115.0 |
| 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 C B 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 I A A A A i A A A E A A A G A A G A Q 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 A A A = = |
| Topological Polar Surface Area | 18.5 |
| Monoisotopic Mass | 172.146 |
| Exact Mass | 172.146 |
| XLogP3 | None |
| XLogP3-AA | 3.1 |
| 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+ | 0.9874 |
| Human Intestinal Absorption | HIA+ | 0.9933 |
| Caco-2 Permeability | Caco2+ | 0.6657 |
| P-glycoprotein Substrate | Non-substrate | 0.7160 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6338 |
| Non-inhibitor | 0.6742 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8965 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4121 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8622 |
| CYP450 2D6 Substrate | Non-substrate | 0.8147 |
| CYP450 3A4 Substrate | Non-substrate | 0.5617 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6030 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8268 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9115 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7061 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8752 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7687 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8884 |
| Non-inhibitor | 0.8765 | |
| AMES Toxicity | Non AMES toxic | 0.8953 |
| Carcinogens | Non-carcinogens | 0.7262 |
| Fish Toxicity | Low FHMT | 0.6397 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8780 |
| Honey Bee Toxicity | High HBT | 0.7101 |
| Biodegradation | Not ready biodegradable | 0.6126 |
| Acute Oral Toxicity | III | 0.7853 |
| Carcinogenicity (Three-class) | Non-required | 0.5072 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.3246 | LogS |
| Caco-2 Permeability | 1.1772 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7871 | LD50, mol/kg |
| Fish Toxicity | 1.9796 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1624 | 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