Linalool
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Linalool |
| CAS number | 78-70-6 |
| COE number | 61 |
| JECFA number | 356 |
| Flavouring type | substances |
| FL No. | 02.013 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6549 |
| IUPAC Name | 3,7-dimethylocta-1,6-dien-3-ol |
| InChI | InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3 |
| InChI Key | CDOSHBSSFJOMGT-UHFFFAOYSA-N |
| Canonical SMILES | CC(=CCCC(C)(C=C)O)C |
| Molecular Formula | C10H18O |
| Wikipedia | (+/-)-linalool |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 154.253 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 4 |
| Complexity | 154.0 |
| 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 D E S A g A A C A A A A A g C A A i B C A A A A A A A g A A A I C A A A A A g A B A I A A Q A A Q A A E g A A I E 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 | 20.2 |
| Monoisotopic Mass | 154.136 |
| Exact Mass | 154.136 |
| XLogP3 | None |
| XLogP3-AA | 2.7 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9699 |
| Human Intestinal Absorption | HIA+ | 0.9741 |
| Caco-2 Permeability | Caco2+ | 0.7201 |
| P-glycoprotein Substrate | Substrate | 0.5000 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6469 |
| Non-inhibitor | 0.8311 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9006 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.3689 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8607 |
| CYP450 2D6 Substrate | Non-substrate | 0.8556 |
| CYP450 3A4 Substrate | Substrate | 0.5648 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7566 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8385 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9355 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8080 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8309 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8199 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9163 |
| Non-inhibitor | 0.8963 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Non-carcinogens | 0.5721 |
| Fish Toxicity | High FHMT | 0.7883 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.6206 |
| Honey Bee Toxicity | High HBT | 0.8395 |
| Biodegradation | Ready biodegradable | 0.7291 |
| Acute Oral Toxicity | III | 0.8335 |
| Carcinogenicity (Three-class) | Non-required | 0.6315 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.0521 | LogS |
| Caco-2 Permeability | 1.4848 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7740 | LD50, mol/kg |
| Fish Toxicity | 1.2493 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.6652 | 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 - Tertiary alcohol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Alcohol - 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