3,5,5-TRIMETHYL-1-HEXANOL
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Chemical Names: | 3,5,5-TRIMETHYLHEXANOL |
| CAS number: | 3452-97-9 |
| COE number: | 702 |
| JECFA number: | 268 |
| FEMA number: | 3324 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 1997 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Meeting: | 49 |
| Specs Code: | NR |
| Report: | TRS 884-JECFA 49/37 |
| Tox Monograph: | FAS 40-JECFA 49/189 |
| Specification: | COMPENDIUM ADDENDUM 6/FNP 52 Add.6/174 (1998) |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 18938 |
| IUPAC Name | 3,5,5-trimethylhexan-1-ol |
| InChI | InChI=1S/C9H20O/c1-8(5-6-10)7-9(2,3)4/h8,10H,5-7H2,1-4H3 |
| InChI Key | BODRLKRKPXBDBN-UHFFFAOYSA-N |
| Canonical SMILES | CC(CCO)CC(C)(C)C |
| Molecular Formula | C9H20O |
| Wikipedia | 3,5,5-trimethyl-1-hexanol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 144.258 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 4 |
| Complexity | 81.2 |
| 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 w 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 Q B A P 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 | 144.151 |
| Exact Mass | 144.151 |
| XLogP3 | None |
| XLogP3-AA | 3.0 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| 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+ | 0.9910 |
| Human Intestinal Absorption | HIA+ | 0.9651 |
| Caco-2 Permeability | Caco2+ | 0.7160 |
| P-glycoprotein Substrate | Non-substrate | 0.5485 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9310 |
| Non-inhibitor | 0.9029 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8926 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.7221 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7569 |
| CYP450 2D6 Substrate | Non-substrate | 0.8301 |
| CYP450 3A4 Substrate | Non-substrate | 0.5170 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8119 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8935 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9455 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9208 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8893 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9178 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9594 |
| Non-inhibitor | 0.7742 | |
| AMES Toxicity | Non AMES toxic | 0.9483 |
| Carcinogens | Carcinogens | 0.5194 |
| Fish Toxicity | High FHMT | 0.5127 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.6254 |
| Honey Bee Toxicity | High HBT | 0.7299 |
| Biodegradation | Not ready biodegradable | 0.7441 |
| Acute Oral Toxicity | III | 0.9021 |
| Carcinogenicity (Three-class) | Non-required | 0.7165 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.4132 | LogS |
| Caco-2 Permeability | 1.3851 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6658 | LD50, mol/kg |
| Fish Toxicity | 2.4515 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1816 | 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