cis- and trans-1-METHOXY-1-DECENE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Chemical Names: | CIS- AND TRANS-1-METHOXY-1-DECENE |
| CAS number: | 79930-37-3 |
| JECFA number: | 1802 |
| FEMA number: | 4161 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2008 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Meeting: | 69 |
| Specs Code: | N |
| Report: | RS 952-JECFA 69/87 |
| Tox Monograph: | FAS 60-JECFA 69/331 |
| Specification: | FAO JECFA Monographs 5/93 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 3018221 |
| IUPAC Name | 1-methoxydec-1-ene |
| InChI | InChI=1S/C11H22O/c1-3-4-5-6-7-8-9-10-11-12-2/h10-11H,3-9H2,1-2H3 |
| InChI Key | OVQHJRCXRNGXRJ-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCCCCC=COC |
| Molecular Formula | C11H22O |
| Wikipedia | (1Z)-1-methoxy-1-decene |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 170.296 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 8 |
| Complexity | 97.2 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w 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 A A A A A A A A A A A A A G g A A A A A A C A C g g A I C A A A A B A C A A C B C A A A A C A A g I A A I A A A A A A g A A A I A A Q A A A A A A g A A A A A E A g 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 A A = = |
| Topological Polar Surface Area | 9.2 |
| Monoisotopic Mass | 170.167 |
| Exact Mass | 170.167 |
| XLogP3 | None |
| XLogP3-AA | 4.7 |
| 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 | 0 |
| Undefined Bond Stereocenter Count | 1 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9839 |
| Human Intestinal Absorption | HIA+ | 0.9960 |
| Caco-2 Permeability | Caco2+ | 0.8122 |
| P-glycoprotein Substrate | Non-substrate | 0.6436 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8205 |
| Inhibitor | 0.5679 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8706 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.3335 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8390 |
| CYP450 2D6 Substrate | Non-substrate | 0.8424 |
| CYP450 3A4 Substrate | Non-substrate | 0.6487 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5738 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9350 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9428 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9311 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9917 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7214 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7811 |
| Non-inhibitor | 0.8412 | |
| AMES Toxicity | Non AMES toxic | 0.7889 |
| Carcinogens | Carcinogens | 0.5945 |
| Fish Toxicity | High FHMT | 0.9707 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9730 |
| Honey Bee Toxicity | High HBT | 0.8269 |
| Biodegradation | Not ready biodegradable | 0.5450 |
| Acute Oral Toxicity | III | 0.8910 |
| Carcinogenicity (Three-class) | Non-required | 0.6632 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.7395 | LogS |
| Caco-2 Permeability | 1.2680 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8973 | LD50, mol/kg |
| Fish Toxicity | -0.2647 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7364 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Organooxygen compounds |
| Alternative Parents |
|
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Hydrocarbon derivative - Organooxygen compound - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as organooxygen compounds. These are organic compounds containing a bond between a carbon atom and an oxygen atom. |
From ClassyFire