1,1-Diethoxyhept-4-ene (cis and trans)
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 1,1-Diethoxyhept-4-ene (cis and trans) |
| CAS number | 1192738-48-9 |
| COE number | 10011 |
| JECFA number | 949 |
| Flavouring type | substances |
| FL No. | 06.037 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5282726 |
| IUPAC Name | (E)-dec-4-enoic acid |
| InChI | InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h6-7H,2-5,8-9H2,1H3,(H,11,12)/b7-6+ |
| InChI Key | XKZKQTCECFWKBN-VOTSOKGWSA-N |
| Canonical SMILES | CCCCCC=CCCC(=O)O |
| Molecular Formula | C10H18O2 |
| Wikipedia | obtusilic acid |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 170.252 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 7 |
| Complexity | 139.0 |
| 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 C A C A g A A C C A A A A g C I A C D S C A A A A A A g A A A I C A E A A A g A A B I A A Q A A Q A A E g A A I A A 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 = = |
| Topological Polar Surface Area | 37.3 |
| Monoisotopic Mass | 170.131 |
| Exact Mass | 170.131 |
| 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 | 0 |
| Defined Bond Stereocenter Count | 1 |
| 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+ | 0.9514 |
| Human Intestinal Absorption | HIA+ | 0.9970 |
| Caco-2 Permeability | Caco2+ | 0.8276 |
| P-glycoprotein Substrate | Non-substrate | 0.6314 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9370 |
| Non-inhibitor | 0.9128 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9362 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.6514 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7950 |
| CYP450 2D6 Substrate | Non-substrate | 0.8955 |
| CYP450 3A4 Substrate | Non-substrate | 0.7056 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8693 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9258 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9555 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9598 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9290 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9576 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9065 |
| Non-inhibitor | 0.9140 | |
| AMES Toxicity | Non AMES toxic | 0.9660 |
| Carcinogens | Non-carcinogens | 0.6414 |
| Fish Toxicity | High FHMT | 0.9678 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9998 |
| Honey Bee Toxicity | High HBT | 0.7162 |
| Biodegradation | Ready biodegradable | 0.8730 |
| Acute Oral Toxicity | IV | 0.7964 |
| Carcinogenicity (Three-class) | Non-required | 0.7236 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.8409 | LogS |
| Caco-2 Permeability | 1.3435 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4469 | LD50, mol/kg |
| Fish Toxicity | 1.3458 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7238 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty acids and conjugates |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Medium-chain fatty acids |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Medium-chain fatty acid - Unsaturated fatty acid - Straight chain fatty acid - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. |
From ClassyFire