LINALYL BUTYRATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | LINALYL BUTYRATE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 78-36-4 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 62321 |
| IUPAC Name | 3,7-dimethylocta-1,6-dien-3-yl butanoate |
| InChI | InChI=1S/C14H24O2/c1-6-9-13(15)16-14(5,7-2)11-8-10-12(3)4/h7,10H,2,6,8-9,11H2,1,3-5H3 |
| InChI Key | FHLGUOHLUFIAAA-UHFFFAOYSA-N |
| Canonical SMILES | CCCC(=O)OC(C)(CCC=C(C)C)C=C |
| Molecular Formula | C14H24O2 |
| Wikipedia | linalyl butyrate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 224.344 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 8 |
| Complexity | 262.0 |
| 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 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 I A A 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 | 224.178 |
| Exact Mass | 224.178 |
| XLogP3 | None |
| XLogP3-AA | 4.1 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| 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+ | 0.9604 |
| Human Intestinal Absorption | HIA+ | 0.9911 |
| Caco-2 Permeability | Caco2+ | 0.6892 |
| P-glycoprotein Substrate | Non-substrate | 0.5640 |
| P-glycoprotein Inhibitor | Inhibitor | 0.5489 |
| Inhibitor | 0.5357 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8819 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5032 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8983 |
| CYP450 2D6 Substrate | Non-substrate | 0.8945 |
| CYP450 3A4 Substrate | Substrate | 0.6084 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6121 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8199 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9206 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6827 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8108 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7083 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9316 |
| Non-inhibitor | 0.8996 | |
| AMES Toxicity | Non AMES toxic | 0.9312 |
| Carcinogens | Carcinogens | 0.6111 |
| Fish Toxicity | High FHMT | 0.9484 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9936 |
| Honey Bee Toxicity | High HBT | 0.8852 |
| Biodegradation | Ready biodegradable | 0.8750 |
| Acute Oral Toxicity | III | 0.8396 |
| Carcinogenicity (Three-class) | Non-required | 0.5085 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.5944 | LogS |
| Caco-2 Permeability | 1.2251 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5927 | LD50, mol/kg |
| Fish Toxicity | 0.8100 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7152 | 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