LINALYL HEXANOATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | LINALYL HEXANOATE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 7779-23-9 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 564550 |
| IUPAC Name | 3,7-dimethylocta-1,6-dien-3-yl hexanoate |
| InChI | InChI=1S/C16H28O2/c1-6-8-9-12-15(17)18-16(5,7-2)13-10-11-14(3)4/h7,11H,2,6,8-10,12-13H2,1,3-5H3 |
| InChI Key | ALKCLFLTXBBMMP-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCC(=O)OC(C)(CCC=C(C)C)C=C |
| Molecular Formula | C16H28O2 |
| Wikipedia | linalyl hexanoate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 252.398 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 10 |
| Complexity | 288.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B 4 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 A A A A D E S A g A A C C A A A B A C I A i D S C A A A A A A g A A A I C A E A A A g A B B I A I Q A C A A A E g A A I I A O I S 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 = = |
| Topological Polar Surface Area | 26.3 |
| Monoisotopic Mass | 252.209 |
| Exact Mass | 252.209 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| 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+ | 0.9574 |
| Human Intestinal Absorption | HIA+ | 0.9916 |
| Caco-2 Permeability | Caco2+ | 0.6932 |
| P-glycoprotein Substrate | Substrate | 0.5000 |
| P-glycoprotein Inhibitor | Inhibitor | 0.5391 |
| Inhibitor | 0.5934 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8857 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5017 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.9005 |
| CYP450 2D6 Substrate | Non-substrate | 0.8966 |
| CYP450 3A4 Substrate | Substrate | 0.6021 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5672 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8025 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9251 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6611 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7943 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6925 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9104 |
| Non-inhibitor | 0.8486 | |
| AMES Toxicity | Non AMES toxic | 0.9294 |
| Carcinogens | Carcinogens | 0.6057 |
| Fish Toxicity | High FHMT | 0.9777 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9958 |
| Honey Bee Toxicity | High HBT | 0.8774 |
| Biodegradation | Ready biodegradable | 0.7977 |
| Acute Oral Toxicity | III | 0.8464 |
| Carcinogenicity (Three-class) | Non-required | 0.5122 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.2874 | LogS |
| Caco-2 Permeability | 1.1604 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6850 | LD50, mol/kg |
| Fish Toxicity | 0.5306 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.2962 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Prenol lipids |
| Subclass | Monoterpenoids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Acyclic monoterpenoids |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Acyclic monoterpenoid - Fatty acid ester - Fatty acyl - Carboxylic acid ester - Monocarboxylic acid or derivatives - 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 acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. |
From ClassyFire