3-DECANOL
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | ETHYL HEPTYL CARBINOL |
| Chemical Names: | DECAN-3-OL |
| CAS number: | 1565-81-7 |
| COE number: | 10194 |
| JECFA number: | 295 |
| FEMA number: | 3605 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 1998 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 891-JECFA 51/59 |
| Tox Monograph: | FAS 42-JECFA 51/235 |
| Specification: | COMPENDIUM ADDENDUM 6/FNP 52 Add.6/176 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 519158 |
| IUPAC Name | decan-3-ol |
| InChI | InChI=1S/C10H22O/c1-3-5-6-7-8-9-10(11)4-2/h10-11H,3-9H2,1-2H3 |
| InChI Key | ICEQLCZWZXUUIJ-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCCCC(CC)O |
| Molecular Formula | C10H22O |
| Wikipedia | 3-decanol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 158.285 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 7 |
| Complexity | 71.3 |
| 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 C B S g g A I C A A A A A 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 E A I A A A A A Q A A E A A A A A A G A w K 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 = = |
| Topological Polar Surface Area | 20.2 |
| Monoisotopic Mass | 158.167 |
| Exact Mass | 158.167 |
| 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
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9731 |
| Human Intestinal Absorption | HIA+ | 0.9909 |
| Caco-2 Permeability | Caco2+ | 0.8567 |
| P-glycoprotein Substrate | Non-substrate | 0.5941 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9033 |
| Non-inhibitor | 0.8079 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9040 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4494 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8314 |
| CYP450 2D6 Substrate | Non-substrate | 0.8447 |
| CYP450 3A4 Substrate | Non-substrate | 0.6242 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6301 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8890 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9254 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9274 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9496 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8578 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8399 |
| Non-inhibitor | 0.7170 | |
| AMES Toxicity | Non AMES toxic | 0.9837 |
| Carcinogens | Carcinogens | 0.5066 |
| Fish Toxicity | High FHMT | 0.7621 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9763 |
| Honey Bee Toxicity | High HBT | 0.7336 |
| Biodegradation | Ready biodegradable | 0.7588 |
| Acute Oral Toxicity | III | 0.8149 |
| Carcinogenicity (Three-class) | Non-required | 0.7457 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.2419 | LogS |
| Caco-2 Permeability | 1.3780 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7615 | LD50, mol/kg |
| Fish Toxicity | 0.3854 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4848 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty alcohols |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fatty alcohols |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Fatty alcohol - Secondary alcohol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Alcohol - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. |
From ClassyFire