HEXANAL HEXYL ISOAMYL ACETAL
Relevant Data
Food Additives Approved in the United States
General Information
| CAS number: | 896447-13-5 |
| JECFA number: | 1735 |
| FEMA number: | 4369 |
| 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 | 57355543 |
| IUPAC Name | 1-hexoxy-1-(3-methylbutoxy)hexane |
| InChI | InChI=1S/C17H36O2/c1-5-7-9-11-14-18-17(12-10-8-6-2)19-15-13-16(3)4/h16-17H,5-15H2,1-4H3 |
| InChI Key | BFNIPPNBSJGEQI-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCCOC(CCCCC)OCCC(C)C |
| Molecular Formula | C17H36O2 |
| Wikipedia | 1-hexoxy-1-isopentyloxy-hexane |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 272.473 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 14 |
| Complexity | 169.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B 4 M 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 A A A A A A A A A A G g A A A A A A D Q C 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 Q A A I A A A A i A A A E A A A E A A G A Q 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 | 272.272 |
| Exact Mass | 272.272 |
| XLogP3 | None |
| XLogP3-AA | 6.5 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.9628 |
| Human Intestinal Absorption | HIA+ | 0.9882 |
| Caco-2 Permeability | Caco2+ | 0.7105 |
| P-glycoprotein Substrate | Non-substrate | 0.6646 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8635 |
| Non-inhibitor | 0.8825 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8666 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5125 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8725 |
| CYP450 2D6 Substrate | Non-substrate | 0.8643 |
| CYP450 3A4 Substrate | Non-substrate | 0.5992 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8029 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9278 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9278 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9071 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9659 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8693 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8753 |
| Non-inhibitor | 0.8298 | |
| AMES Toxicity | Non AMES toxic | 0.9276 |
| Carcinogens | Carcinogens | 0.6883 |
| Fish Toxicity | High FHMT | 0.8617 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9649 |
| Honey Bee Toxicity | High HBT | 0.7830 |
| Biodegradation | Ready biodegradable | 0.6101 |
| Acute Oral Toxicity | III | 0.8964 |
| Carcinogenicity (Three-class) | Non-required | 0.6177 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.4926 | LogS |
| Caco-2 Permeability | 1.1505 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6814 | LD50, mol/kg |
| Fish Toxicity | 1.1006 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5953 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Ethers |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Acetals |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Acetal - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as acetals. These are compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups. |
From ClassyFire