ISOAMYL ALCOHOL
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | ISOBUTYL CARBINOL |
| Chemical Names: | 3-METHYL-1-BUTANOL |
| CAS number: | 123-51-3 |
| COE number: | 51 |
| JECFA number: | 52 |
| FEMA number: | 2057 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 1996 |
| ADI: | 0-3 mg/kg bw (1979) |
| Meeting: | 46 |
| Specs Code: | N |
| Comments: | No safety concern at current levels of intake when used as a flavouring agent. The 1979 group ADI of 0-3 mg/kg bw for isoamyl acetate and isoamyl butyrate, expressed as isoamyl alcohol, was maintained at the forty-sixth meeting (1996). |
| Report: | TRS 868-JECFA 46/23 |
| Tox Monograph: | See TRS 868-JECFA 46/68 |
| Specification: | COMPENDIUM ADDENDUM 9/FNP 52 Add.9/110 (2001) |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 31260 |
| IUPAC Name | 3-methylbutan-1-ol |
| InChI | InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3 |
| InChI Key | PHTQWCKDNZKARW-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)CCO |
| Molecular Formula | C5H12O |
| Wikipedia | isoamyl alcohol |
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 | 2 |
| Complexity | 25.1 |
| 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 A A A A A A Q A A E A A A A A A A A A A A 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 = = |
| 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+ | 0.9801 |
| Human Intestinal Absorption | HIA+ | 0.9901 |
| Caco-2 Permeability | Caco2+ | 0.7841 |
| P-glycoprotein Substrate | Non-substrate | 0.7060 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9464 |
| Non-inhibitor | 0.9751 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8950 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.6808 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7816 |
| CYP450 2D6 Substrate | Non-substrate | 0.8296 |
| CYP450 3A4 Substrate | Non-substrate | 0.6683 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7957 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9581 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9572 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9398 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9714 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9721 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9358 |
| Non-inhibitor | 0.9201 | |
| AMES Toxicity | Non AMES toxic | 0.9336 |
| Carcinogens | Carcinogens | 0.5432 |
| Fish Toxicity | High FHMT | 0.5220 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9380 |
| Honey Bee Toxicity | High HBT | 0.7229 |
| Biodegradation | Ready biodegradable | 0.9084 |
| Acute Oral Toxicity | III | 0.8422 |
| Carcinogenicity (Three-class) | Non-required | 0.7771 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.3156 | LogS |
| Caco-2 Permeability | 1.4944 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7952 | LD50, mol/kg |
| Fish Toxicity | 2.7503 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.9150 | 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