(E)-3,7-Dimethylocta-1,5,7-trien-3-ol
Relevant Data
Food Additives Approved by WHO:
General Information
| Chemical name | (E)-3,7-Dimethylocta-1,5,7-trien-3-ol |
| CAS number | 53834-70-1 |
| COE number | 10202 |
| Flavouring type | substances |
| FL No. | 02.146 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | At least 93%; secondary components 2-3% linalool, 1-2% linalool oxide and up to 1% nerol oxide |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5366264 |
| IUPAC Name | (5E)-3,7-dimethylocta-1,5,7-trien-3-ol |
| InChI | InChI=1S/C10H16O/c1-5-10(4,11)8-6-7-9(2)3/h5-7,11H,1-2,8H2,3-4H3/b7-6+ |
| InChI Key | ZJIQIJIQBTVTDY-VOTSOKGWSA-N |
| Canonical SMILES | CC(=C)C=CCC(C)(C=C)O |
| Molecular Formula | C10H16O |
| Wikipedia | (3R,5E)-3,7-dimethyl-1,5,7-octatrien-3-ol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 152.237 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 4 |
| Complexity | 179.0 |
| 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 I B A A A A Q A A Q A A A w A A I k A I A A A A 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 = = |
| Topological Polar Surface Area | 20.2 |
| Monoisotopic Mass | 152.12 |
| Exact Mass | 152.12 |
| XLogP3 | None |
| XLogP3-AA | 2.8 |
| 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 | 1 |
| 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+ | 0.9695 |
| Human Intestinal Absorption | HIA+ | 0.9618 |
| Caco-2 Permeability | Caco2+ | 0.6930 |
| P-glycoprotein Substrate | Non-substrate | 0.6338 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6814 |
| Non-inhibitor | 0.9370 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9245 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5403 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8726 |
| CYP450 2D6 Substrate | Non-substrate | 0.8872 |
| CYP450 3A4 Substrate | Non-substrate | 0.5545 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7745 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8460 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9426 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6342 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7679 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8327 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9218 |
| Non-inhibitor | 0.8894 | |
| AMES Toxicity | Non AMES toxic | 0.8953 |
| Carcinogens | Carcinogens | 0.6352 |
| Fish Toxicity | Low FHMT | 0.5207 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9861 |
| Honey Bee Toxicity | High HBT | 0.8430 |
| Biodegradation | Ready biodegradable | 0.5310 |
| Acute Oral Toxicity | III | 0.8199 |
| Carcinogenicity (Three-class) | Non-required | 0.6002 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.4184 | LogS |
| Caco-2 Permeability | 1.2947 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9504 | LD50, mol/kg |
| Fish Toxicity | 2.0133 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.5727 | 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 acyclic compounds |
| Substituents | Tertiary alcohol - Hydrocarbon derivative - Aliphatic acyclic 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