HEPTANAL DIMETHYL ACETAL
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | ENANTHAL DIMETHYL ACETAL, HEPTALDEHYDE DIMETHYL ACETAL, OENANTHAL DIMETHYL ACETAL |
| Chemical Names: | 1,1-DIMETHOXYHEPTANE |
| CAS number: | 10032-05-0 |
| COE number: | 2015 |
| JECFA number: | 947 |
| FEMA number: | 2541 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2001 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 909-JECFA 57/107 |
| Tox Monograph: | FAS 48-JECFA 57/369 |
| Specification: | COMPENDIUM ADDENDUM 9/FNP 52 Add.9/154 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61453 |
| IUPAC Name | 1,1-dimethoxyheptane |
| InChI | InChI=1S/C9H20O2/c1-4-5-6-7-8-9(10-2)11-3/h9H,4-8H2,1-3H3 |
| InChI Key | BBMCNYFBAIUERL-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCCC(OC)OC |
| Molecular Formula | C9H20O2 |
| Wikipedia | heptanal dimethyl acetal |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 160.257 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 7 |
| Complexity | 70.0 |
| 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 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 C A 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 g A A A E A A A A A A G A w C 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 | 160.146 |
| Exact Mass | 160.146 |
| XLogP3 | None |
| XLogP3-AA | 3.0 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| 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+ | 0.9815 |
| Human Intestinal Absorption | HIA+ | 0.9793 |
| Caco-2 Permeability | Caco2+ | 0.7769 |
| P-glycoprotein Substrate | Non-substrate | 0.7344 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8506 |
| Non-inhibitor | 0.7364 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9027 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.3779 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8628 |
| CYP450 2D6 Substrate | Non-substrate | 0.8696 |
| CYP450 3A4 Substrate | Non-substrate | 0.6150 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7006 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9161 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9458 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9221 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9732 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8827 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8401 |
| Non-inhibitor | 0.8489 | |
| AMES Toxicity | Non AMES toxic | 0.9448 |
| Carcinogens | Carcinogens | 0.6112 |
| Fish Toxicity | High FHMT | 0.7416 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8775 |
| Honey Bee Toxicity | High HBT | 0.8091 |
| Biodegradation | Ready biodegradable | 0.6505 |
| Acute Oral Toxicity | III | 0.9307 |
| Carcinogenicity (Three-class) | Non-required | 0.7056 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.8774 | LogS |
| Caco-2 Permeability | 1.1732 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6176 | LD50, mol/kg |
| Fish Toxicity | 0.9704 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7627 | 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