ContaminantDB: 2-Propanol, 2-methyl-, potassium salt

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 04:48:32 UTC

Update Date

2016-11-09 01:15:11 UTC

Accession Number

CHEM015326

Identification

Common Name

2-Propanol, 2-methyl-, potassium salt

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Potassium 2-methylpropan-2-olic acid	Generator
Tert-butoxide, potassium	MeSH
Potassium tert-butoxide	MeSH

Chemical Formula

C₄H₉KO

Average Molecular Mass

112.213 g/mol

Monoisotopic Mass

112.029 g/mol

CAS Registry Number

865-47-4

IUPAC Name

potassium 2-methylpropan-2-olate

Traditional Name

potassium 2-methylpropan-2-olate

SMILES

[K+].CC(C)(C)[O-]

InChI Identifier

InChI=1S/C4H9O.K/c1-4(2,3)5;/h1-3H3;/q-1;+1

InChI Key

LPNYRYFBWFDTMA-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as organic alkali metal salts. These are organic salts of an alkali metal. The alkali metal atom is usually in its ionic form.

Kingdom

Organic compounds

Super Class

Organic salts

Class

Organic metal salts

Sub Class

Organic alkali metal salts

Direct Parent

Organic alkali metal salts

Alternative Parents

Substituents

Organic alkali metal salt
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organic potassium salt
Organic zwitterion
Alkoxide
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	43.2 g/L	ALOGPS
logP	1.4	ALOGPS
logP	0.54	ChemAxon
logS	-0.41	ALOGPS
pKa (Strongest Acidic)	18.09	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	23.06 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	32.62 m³·mol⁻¹	ChemAxon
Polarizability	8.63 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-4900000000-f00f8d527d1e85a6a58b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-7900000000-d19552b66f6ab7974588	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-5052bcdce2a59b18d582	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-1900000000-a79c3fdb33100174ca41	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-1900000000-2d36d52887c512a7f343	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0bt9-9600000000-088869fc1af6c7349121	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

70077

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

2-Propanol, 2-methyl-, potassium salt (CHEM015326)

Structure for CHEM015326: 2-Propanol, 2-methyl-, potassium salt