12-Methyltridecanal
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 12-Methyltridecanal |
| CAS number | 75853-49-5 |
| JECFA number | 1229 |
| Flavouring type | substances |
| FL No. | 05.169 |
| 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 | 3018619 |
| IUPAC Name | 12-methyltridecanal |
| InChI | InChI=1S/C14H28O/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-15/h13-14H,3-12H2,1-2H3 |
| InChI Key | OQWNKUAZQSLNSR-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)CCCCCCCCCCC=O |
| Molecular Formula | C14H28O |
| Wikipedia | 12-methyltridecanal |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 212.377 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 11 |
| Complexity | 129.0 |
| 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 A A A A D Q C g g A I C A A A A A A A I A A g Q g A A A A A A A A A A A A A E A A A A A A B I A A A A A A A A A A A A A A A E I i M C 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 = = |
| Topological Polar Surface Area | 17.1 |
| Monoisotopic Mass | 212.214 |
| Exact Mass | 212.214 |
| XLogP3 | None |
| XLogP3-AA | 5.7 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| 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+ | 0.9870 |
| Human Intestinal Absorption | HIA+ | 0.9888 |
| Caco-2 Permeability | Caco2+ | 0.8145 |
| P-glycoprotein Substrate | Non-substrate | 0.6788 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9077 |
| Non-inhibitor | 0.8820 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8711 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4819 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8257 |
| CYP450 2D6 Substrate | Non-substrate | 0.8402 |
| CYP450 3A4 Substrate | Non-substrate | 0.6306 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6149 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9450 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9711 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9698 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9896 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9521 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8709 |
| Non-inhibitor | 0.8578 | |
| AMES Toxicity | Non AMES toxic | 0.9611 |
| Carcinogens | Carcinogens | 0.5625 |
| Fish Toxicity | High FHMT | 0.9395 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9940 |
| Honey Bee Toxicity | High HBT | 0.6986 |
| Biodegradation | Ready biodegradable | 0.7007 |
| Acute Oral Toxicity | III | 0.8121 |
| Carcinogenicity (Three-class) | Non-required | 0.7661 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.2092 | LogS |
| Caco-2 Permeability | 1.3192 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5171 | LD50, mol/kg |
| Fish Toxicity | 0.0216 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3617 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty aldehydes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fatty aldehydes |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Fatty aldehyde - Alpha-hydrogen aldehyde - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aldehyde - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as fatty aldehydes. These are long chain aldehydes with a chain of at least 12 carbon atoms. |
From ClassyFire