1,1-Diethoxy-3,7-dimethyloctan-7-ol
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 1,1-Diethoxy-3,7-dimethyloctan-7-ol |
| CAS number | 7779-94-4 |
| COE number | 44 |
| JECFA number | 613 |
| Flavouring type | substances |
| FL No. | 06.010 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | JECFA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5463911 |
| IUPAC Name | 8,8-diethoxy-2,6-dimethyloctan-2-ol |
| InChI | InChI=1S/C14H30O3/c1-6-16-13(17-7-2)11-12(3)9-8-10-14(4,5)15/h12-13,15H,6-11H2,1-5H3 |
| InChI Key | XOJDKWNFMFCXNE-UHFFFAOYSA-N |
| Canonical SMILES | CCOC(CC(C)CCCC(C)(C)O)OCC |
| Molecular Formula | C14H30O3 |
| Wikipedia | hydroxycitronellal diethyl acetal |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 246.391 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 10 |
| Complexity | 174.0 |
| 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 C A A A D U 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 Q A A I A A A A i Q A A E A A A E 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 | 246.219 |
| Exact Mass | 246.219 |
| XLogP3 | None |
| XLogP3-AA | 3.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| 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+ | 0.9397 |
| Human Intestinal Absorption | HIA+ | 0.9664 |
| Caco-2 Permeability | Caco2+ | 0.6413 |
| P-glycoprotein Substrate | Substrate | 0.5784 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7717 |
| Non-inhibitor | 0.6848 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8886 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7692 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8577 |
| CYP450 2D6 Substrate | Non-substrate | 0.8690 |
| CYP450 3A4 Substrate | Substrate | 0.5058 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8047 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7970 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9295 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8577 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8959 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8702 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9682 |
| Non-inhibitor | 0.7169 | |
| AMES Toxicity | Non AMES toxic | 0.8919 |
| Carcinogens | Non-carcinogens | 0.5493 |
| Fish Toxicity | High FHMT | 0.6291 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9960 |
| Honey Bee Toxicity | High HBT | 0.7859 |
| Biodegradation | Not ready biodegradable | 0.7135 |
| Acute Oral Toxicity | III | 0.7376 |
| Carcinogenicity (Three-class) | Non-required | 0.6572 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.0768 | LogS |
| Caco-2 Permeability | 1.0267 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6405 | LD50, mol/kg |
| Fish Toxicity | 2.1060 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7046 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Alcohols and polyols |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Tertiary alcohols |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Tertiary alcohol - Acetal - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as tertiary alcohols. These are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). |
From ClassyFire