trans-2-TRIDECENOL
Relevant Data
Food Additives Approved in the United States
General Information
| CAS number: | 74962-98-4 |
| JECFA number: | 2166 |
| FEMA number: | 4617 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2012 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Specs Code: | N |
| Report: | TRS 974-JECFA 76 |
| Specification: | Compendium of FAO food additive specifications |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5364949 |
| IUPAC Name | (E)-tridec-2-en-1-ol |
| InChI | InChI=1S/C13H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h11-12,14H,2-10,13H2,1H3/b12-11+ |
| InChI Key | VPYJHNADOJDSGU-VAWYXSNFSA-N |
| Canonical SMILES | CCCCCCCCCCC=CCO |
| Molecular Formula | C13H26O |
| Wikipedia | (2E)-2-tridecen-1-ol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 198.35 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 10 |
| Complexity | 118.0 |
| 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 C A A A C A C g g A I C A A A A A g C A A C B C A A A A A A A g A A A I C A A A A A g A F A I A A Q A A E A A A g A A I E A M 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 | 20.2 |
| Monoisotopic Mass | 198.198 |
| Exact Mass | 198.198 |
| XLogP3 | None |
| XLogP3-AA | 5.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| 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+ | 0.9685 |
| Human Intestinal Absorption | HIA+ | 0.9956 |
| Caco-2 Permeability | Caco2+ | 0.7619 |
| P-glycoprotein Substrate | Non-substrate | 0.6432 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9369 |
| Non-inhibitor | 0.6872 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8418 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5760 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7374 |
| CYP450 2D6 Substrate | Non-substrate | 0.8567 |
| CYP450 3A4 Substrate | Non-substrate | 0.7083 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5769 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9004 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9181 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9132 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9485 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7165 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7950 |
| Non-inhibitor | 0.8383 | |
| AMES Toxicity | Non AMES toxic | 0.9623 |
| Carcinogens | Carcinogens | 0.5425 |
| Fish Toxicity | High FHMT | 0.9234 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9584 |
| Honey Bee Toxicity | High HBT | 0.7540 |
| Biodegradation | Ready biodegradable | 0.7916 |
| Acute Oral Toxicity | III | 0.8171 |
| Carcinogenicity (Three-class) | Non-required | 0.6686 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.3489 | LogS |
| Caco-2 Permeability | 1.2928 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5821 | LD50, mol/kg |
| Fish Toxicity | 0.8471 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.0053 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty alcohols |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Long-chain fatty alcohols |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Long chain fatty alcohol - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. |
From ClassyFire