2-Methylpropan-1-ol
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 2-Methylpropan-1-ol |
| CAS number | 78-83-1 |
| COE number | 49 |
| JECFA number | 251 |
| Flavouring type | substances |
| FL No. | 02.001 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6560 |
| IUPAC Name | 2-methylpropan-1-ol |
| InChI | InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 |
| InChI Key | ZXEKIIBDNHEJCQ-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)CO |
| Molecular Formula | C4H10O |
| Wikipedia | isobutyl alcohol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 74.123 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Complexity | 17.6 |
| 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 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 = = |
| Topological Polar Surface Area | 20.2 |
| Monoisotopic Mass | 74.073 |
| Exact Mass | 74.073 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 5 |
| 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+ | 0.9780 |
| Human Intestinal Absorption | HIA+ | 0.9924 |
| Caco-2 Permeability | Caco2+ | 0.7281 |
| P-glycoprotein Substrate | Non-substrate | 0.8121 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9673 |
| Non-inhibitor | 0.9373 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9147 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.6319 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7963 |
| CYP450 2D6 Substrate | Non-substrate | 0.8736 |
| CYP450 3A4 Substrate | Non-substrate | 0.7295 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8202 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9602 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9563 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9355 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9704 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9588 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9599 |
| Non-inhibitor | 0.9450 | |
| AMES Toxicity | Non AMES toxic | 0.9133 |
| Carcinogens | Carcinogens | 0.7433 |
| Fish Toxicity | Low FHMT | 0.5248 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9385 |
| Honey Bee Toxicity | High HBT | 0.7788 |
| Biodegradation | Ready biodegradable | 0.8858 |
| Acute Oral Toxicity | III | 0.8218 |
| Carcinogenicity (Three-class) | Non-required | 0.6696 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.1029 | LogS |
| Caco-2 Permeability | 1.4221 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4475 | LD50, mol/kg |
| Fish Toxicity | 3.0306 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.2555 | 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