Linalool oxide (5-ring)
Relevant Data
Food Additives Approved by WHO:
General Information
| Chemical name | Linalool oxide (5-ring) |
| CAS number | 1365-19-1 |
| COE number | 11876 |
| JECFA number | 1454 |
| Flavouring type | substances |
| FL No. | 13.140 |
| 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 | 102611 |
| IUPAC Name | 6-methyl-2-(oxiran-2-yl)hept-5-en-2-ol |
| InChI | InChI=1S/C10H18O2/c1-8(2)5-4-6-10(3,11)9-7-12-9/h5,9,11H,4,6-7H2,1-3H3 |
| InChI Key | BXOURKNXQXLKRK-UHFFFAOYSA-N |
| Canonical SMILES | CC(=CCCC(C)(C1CO1)O)C |
| Molecular Formula | C10H18O2 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 170.252 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Complexity | 182.0 |
| 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 E g 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 F S g g A I C A A A A B g C A A i B C A A A A A A A g A A A A C A A A A A g B A A I A A Q A A Q A A F g A A L A A O A Q A A O 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 | 32.8 |
| Monoisotopic Mass | 170.131 |
| Exact Mass | 170.131 |
| XLogP3 | None |
| XLogP3-AA | 1.8 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| 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+ | 0.9758 |
| Human Intestinal Absorption | HIA+ | 0.9831 |
| Caco-2 Permeability | Caco2+ | 0.5577 |
| P-glycoprotein Substrate | Substrate | 0.6669 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7185 |
| Non-inhibitor | 0.6137 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8445 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5312 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8532 |
| CYP450 2D6 Substrate | Non-substrate | 0.8325 |
| CYP450 3A4 Substrate | Substrate | 0.6008 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6530 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.5930 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9073 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5810 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8919 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8672 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9539 |
| Non-inhibitor | 0.8495 | |
| AMES Toxicity | AMES toxic | 0.6516 |
| Carcinogens | Non-carcinogens | 0.7844 |
| Fish Toxicity | Low FHMT | 0.7839 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9984 |
| Honey Bee Toxicity | High HBT | 0.7948 |
| Biodegradation | Ready biodegradable | 0.6385 |
| Acute Oral Toxicity | III | 0.6333 |
| Carcinogenicity (Three-class) | Non-required | 0.6063 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.0128 | LogS |
| Caco-2 Permeability | 1.5013 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5619 | LD50, mol/kg |
| Fish Toxicity | 1.5252 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7525 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Alcohols and polyols |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Tertiary alcohols |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Tertiary alcohol - Oxacycle - Organoheterocyclic compound - Ether - Oxirane - Dialkyl ether - Hydrocarbon derivative - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as tertiary alcohols. These are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). |
From ClassyFire