2,6-DIMETHYL-4-HEPTANOL
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | DIISOBUTYL CARBINOL |
| Chemical Names: | 4-HYDROXY-2,6-DIMETHYL HEPTANOL |
| CAS number: | 108-82-7 |
| COE number: | 11719 |
| JECFA number: | 303 |
| FEMA number: | 3140 |
| 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 |
| Comments: | Secondary components do not raise a safety concern |
| Report: | TRS 913-JECFA 59/111 |
| Tox Monograph: | FAS 42-JECFA 51/235 (1998) |
| Specification: | COMPENDIUM ADDENDUM 11/FNP 52 Add.11/96 (2003) |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7957 |
| IUPAC Name | 2,6-dimethylheptan-4-ol |
| InChI | InChI=1S/C9H20O/c1-7(2)5-9(10)6-8(3)4/h7-10H,5-6H2,1-4H3 |
| InChI Key | HXQPUEQDBSPXTE-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)CC(CC(C)C)O |
| Molecular Formula | C9H20O |
| Wikipedia | 2,6-dimethyl-4-heptanol |
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 | 66.8 |
| 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 R 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 E A g E A M 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 | 0 |
| 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+ | 0.9812 |
| Human Intestinal Absorption | HIA+ | 0.9854 |
| Caco-2 Permeability | Caco2+ | 0.7155 |
| P-glycoprotein Substrate | Non-substrate | 0.7637 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8522 |
| Non-inhibitor | 0.8993 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9485 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4358 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8113 |
| CYP450 2D6 Substrate | Non-substrate | 0.8092 |
| CYP450 3A4 Substrate | Non-substrate | 0.6195 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8222 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9463 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9423 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8834 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9626 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9442 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9392 |
| Non-inhibitor | 0.8582 | |
| AMES Toxicity | Non AMES toxic | 0.9383 |
| Carcinogens | Carcinogens | 0.7366 |
| Fish Toxicity | Low FHMT | 0.6527 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.7538 |
| Honey Bee Toxicity | High HBT | 0.7988 |
| Biodegradation | Ready biodegradable | 0.6447 |
| Acute Oral Toxicity | III | 0.8529 |
| Carcinogenicity (Three-class) | Non-required | 0.7033 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.3564 | LogS |
| Caco-2 Permeability | 1.1829 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5701 | LD50, mol/kg |
| Fish Toxicity | 2.8967 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.2864 | 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 | Secondary alcohols |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Secondary alcohol - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as secondary alcohols. These are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). |
From ClassyFire