3,7-DIMETHYL-1-OCTANOL
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | TETRAHYDROGERANIOL |
| Chemical Names: | 3,7-DIMETHYLOCTANOL |
| CAS number: | 106-21-8 |
| COE number: | 75 |
| JECFA number: | 272 |
| FEMA number: | 2391 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2002 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Meeting: | 49 |
| Specs Code: | NR |
| Comments: | Secondary components do not raise a safety concern |
| Report: | TRS 913-JECFA 59/111 |
| Tox Monograph: | FAS 40-JECFA 49/189 (1997) |
| Specification: | COMPENDIUM ADDENDUM 11/FNP 52 Add.11/95 (2003) |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7792 |
| IUPAC Name | 3,7-dimethyloctan-1-ol |
| InChI | InChI=1S/C10H22O/c1-9(2)5-4-6-10(3)7-8-11/h9-11H,4-8H2,1-3H3 |
| InChI Key | PRNCMAKCNVRZFX-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)CCCC(C)CCO |
| Molecular Formula | C10H22O |
| Wikipedia | 3,7-dimethyl-1-octanol |
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 | 6 |
| Complexity | 78.9 |
| 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 Q C 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 O 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 | 20.2 |
| Monoisotopic Mass | 158.167 |
| Exact Mass | 158.167 |
| XLogP3 | None |
| XLogP3-AA | 3.6 |
| 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+ | 0.9746 |
| Human Intestinal Absorption | HIA+ | 0.9776 |
| Caco-2 Permeability | Caco2+ | 0.7124 |
| P-glycoprotein Substrate | Non-substrate | 0.6429 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9293 |
| Non-inhibitor | 0.8402 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8762 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.6773 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7695 |
| CYP450 2D6 Substrate | Non-substrate | 0.8073 |
| CYP450 3A4 Substrate | Non-substrate | 0.5889 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8454 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9164 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9492 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9394 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9409 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9405 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8845 |
| Non-inhibitor | 0.7672 | |
| AMES Toxicity | Non AMES toxic | 0.9666 |
| Carcinogens | Carcinogens | 0.5245 |
| Fish Toxicity | High FHMT | 0.8362 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9667 |
| Honey Bee Toxicity | High HBT | 0.7254 |
| Biodegradation | Ready biodegradable | 0.6248 |
| Acute Oral Toxicity | III | 0.8857 |
| Carcinogenicity (Three-class) | Non-required | 0.7825 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.4779 | LogS |
| Caco-2 Permeability | 1.2544 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5320 | LD50, mol/kg |
| Fish Toxicity | 1.3753 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.1432 | 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 - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - 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