3-METHYL-1-PENTANOL
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Chemical Names: | 3-METHYLPENTAN-1-OL |
| CAS number: | 589-35-5 |
| COE number: | 10275 |
| JECFA number: | 263 |
| FEMA number: | 3762 |
| 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 | 11508 |
| IUPAC Name | 3-methylpentan-1-ol |
| InChI | InChI=1S/C6H14O/c1-3-6(2)4-5-7/h6-7H,3-5H2,1-2H3 |
| InChI Key | IWTBVKIGCDZRPL-UHFFFAOYSA-N |
| Canonical SMILES | CCC(C)CCO |
| Molecular Formula | C6H14O |
| Wikipedia | 3-methyl-1-pentanol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 102.177 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 3 |
| Complexity | 35.2 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g 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 C A A A A 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 = = |
| Topological Polar Surface Area | 20.2 |
| Monoisotopic Mass | 102.104 |
| Exact Mass | 102.104 |
| XLogP3 | None |
| XLogP3-AA | 1.8 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| 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+ | 0.9819 |
| Human Intestinal Absorption | HIA+ | 0.9868 |
| Caco-2 Permeability | Caco2+ | 0.7859 |
| P-glycoprotein Substrate | Non-substrate | 0.6078 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9405 |
| Non-inhibitor | 0.9558 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8970 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.7423 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7928 |
| CYP450 2D6 Substrate | Non-substrate | 0.8483 |
| CYP450 3A4 Substrate | Non-substrate | 0.6628 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6598 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9109 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9274 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9244 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9139 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8800 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9106 |
| Non-inhibitor | 0.7463 | |
| AMES Toxicity | Non AMES toxic | 0.9795 |
| Carcinogens | Carcinogens | 0.5661 |
| Fish Toxicity | Low FHMT | 0.5244 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8514 |
| Honey Bee Toxicity | High HBT | 0.6971 |
| Biodegradation | Ready biodegradable | 0.8306 |
| Acute Oral Toxicity | III | 0.8816 |
| Carcinogenicity (Three-class) | Non-required | 0.7440 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.7825 | LogS |
| Caco-2 Permeability | 1.4163 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5968 | LD50, mol/kg |
| Fish Toxicity | 2.5905 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.6999 | 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 | Primary alcohols |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Hydrocarbon derivative - Primary alcohol - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as primary alcohols. These are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl). |
From ClassyFire