AMYL ALCOHOL
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Chemical Names: | 1-PENTANOL |
| CAS number: | 71-41-0 |
| COE number: | 514 |
| JECFA number: | 88 |
| FEMA number: | 2056 |
| 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: | N |
| Report: | TRS 884-JECFA 49/29 |
| Tox Monograph: | FAS 40-JECFA 49/147 |
| Specification: | COMPENDIUM ADDENDUM 5/FNP 52 Add.5/212 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6276 |
| IUPAC Name | pentan-1-ol |
| InChI | InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3 |
| InChI Key | AMQJEAYHLZJPGS-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCO |
| Molecular Formula | C5H12O |
| Wikipedia | 1-pentanol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 88.15 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 3 |
| Complexity | 19.9 |
| 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 C A 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 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 | 88.089 |
| Exact Mass | 88.089 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 6 |
| 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
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9710 |
| Human Intestinal Absorption | HIA+ | 0.9937 |
| Caco-2 Permeability | Caco2+ | 0.7639 |
| P-glycoprotein Substrate | Non-substrate | 0.5964 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9296 |
| Non-inhibitor | 0.9553 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8886 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.7188 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7778 |
| CYP450 2D6 Substrate | Non-substrate | 0.8488 |
| CYP450 3A4 Substrate | Non-substrate | 0.7036 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5085 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8864 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9262 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9193 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9158 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8726 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8997 |
| Non-inhibitor | 0.7750 | |
| AMES Toxicity | Non AMES toxic | 0.9804 |
| Carcinogens | Non-carcinogens | 0.5528 |
| Fish Toxicity | High FHMT | 0.5052 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8366 |
| Honey Bee Toxicity | High HBT | 0.6912 |
| Biodegradation | Ready biodegradable | 0.9033 |
| Acute Oral Toxicity | III | 0.8588 |
| Carcinogenicity (Three-class) | Non-required | 0.6899 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.5463 | LogS |
| Caco-2 Permeability | 1.4730 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5145 | LD50, mol/kg |
| Fish Toxicity | 2.4732 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.6831 | 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