Linalyl isobutyrate
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Linalyl isobutyrate |
| CAS number | 78-35-3 |
| COE number | 298 |
| JECFA number | 362 |
| Flavouring type | substances |
| FL No. | 09.423 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | JECFA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6532 |
| IUPAC Name | 3,7-dimethylocta-1,6-dien-3-yl 2-methylpropanoate |
| InChI | InChI=1S/C14H24O2/c1-7-14(6,10-8-9-11(2)3)16-13(15)12(4)5/h7,9,12H,1,8,10H2,2-6H3 |
| InChI Key | JZIARAQCPRDGAC-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)C(=O)OC(C)(CCC=C(C)C)C=C |
| Molecular Formula | C14H24O2 |
| Wikipedia | linalyl isobutyrate |
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 | 7 |
| Complexity | 273.0 |
| 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 U 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 A 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 | 4.3 |
| 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+ | 0.9701 |
| Human Intestinal Absorption | HIA+ | 0.9738 |
| Caco-2 Permeability | Caco2+ | 0.6908 |
| P-glycoprotein Substrate | Non-substrate | 0.5851 |
| P-glycoprotein Inhibitor | Inhibitor | 0.5000 |
| Non-inhibitor | 0.6249 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8737 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5406 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8744 |
| CYP450 2D6 Substrate | Non-substrate | 0.8970 |
| CYP450 3A4 Substrate | Substrate | 0.6263 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6937 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8555 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9292 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7144 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8246 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7763 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9416 |
| Non-inhibitor | 0.9231 | |
| AMES Toxicity | Non AMES toxic | 0.9524 |
| Carcinogens | Carcinogens | 0.5787 |
| Fish Toxicity | High FHMT | 0.8593 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8999 |
| Honey Bee Toxicity | High HBT | 0.8847 |
| Biodegradation | Ready biodegradable | 0.8414 |
| Acute Oral Toxicity | IV | 0.6409 |
| Carcinogenicity (Three-class) | Warning | 0.4855 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.0506 | LogS |
| Caco-2 Permeability | 1.3291 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4627 | LD50, mol/kg |
| Fish Toxicity | 1.0987 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0540 | 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 - 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