ContaminantDB: 2-Methyl-2-butanol

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

Record Information

Version

1.0

Creation Date

2016-05-19 04:38:58 UTC

Update Date

2016-11-09 01:15:06 UTC

Accession Number

CHEM014921

Identification

Common Name

2-Methyl-2-butanol

Class

Small Molecule

Description

A tertiary alcohol that is propan-1-ol in which both of the hydrogens at position 1 have been replaced by methyl groups.

Contaminant Sources

FooDB Chemicals
HPV EPA Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
1,1-Dimethyl-1-propanol	ChEBI
2m2b	ChEBI
3-Methylbutan-3-ol	ChEBI
Amylene hydrate	ChEBI
Dimethyl ethyl carbinol	ChEBI
Dimethylethylcarbinol	ChEBI
Ethyl dimethyl carbinol	ChEBI
Ethyldimethylcarbinol	ChEBI
t-Amyl alcohol	ChEBI
t-Pentyl alcohol	ChEBI
Tert-amyl alcohol	ChEBI
Tert-isoamyl alcohol	ChEBI
Tert-pentanol	ChEBI
Tert-pentyl alcohol	ChEBI
Amylene hydric acid	Generator
Methyl butanol	MeSH
Potassium t-amylate	MeSH
2-BUTANOL,2-methyl	HMDB
2-Methyl butanol-2	HMDB
2-Methyl-2-butanol (tert-amyl alcohol)	HMDB
2-Methylbutan-2-ol	HMDB
3-Methyl-butanol-(3)	HMDB
Amylalkohol, tertiaerer	HMDB
Amylene hydrate (NF)	HMDB
Amylene hydrate, usan	HMDB
Amylenum hydratum	HMDB
C2H5C(CH3)2oh	HMDB
Methyl-2 butanol-2	HMDB
Methyl-3 butanol-3	HMDB
Tert-N-amyl alcohol	HMDB
2-Methyl-2-butanol	ChEBI

Chemical Formula

C₅H₁₂O

Average Molecular Mass

88.148 g/mol

Monoisotopic Mass

88.089 g/mol

CAS Registry Number

75-85-4

IUPAC Name

2-methylbutan-2-ol

Traditional Name

2-methyl-2-butanol

SMILES

CCC(C)(C)O

InChI Identifier

InChI=1S/C5H12O/c1-4-5(2,3)6/h6H,4H2,1-3H3

InChI Key

MSXVEPNJUHWQHW-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Tertiary alcohols

Alternative Parents

Hydrocarbon derivatives

Substituents

Tertiary alcohol
Hydrocarbon derivative
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	55.8 g/L	ALOGPS
logP	1.19	ALOGPS
logP	1.06	ChemAxon
logS	-0.2	ALOGPS
pKa (Strongest Acidic)	18.54	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	26.59 m³·mol⁻¹	ChemAxon
Polarizability	10.83 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
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-9000000000-e28240c1ea5d94b4b4df	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-9000000000-0821ab0d9a052553bbfa	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0ab9-9000000000-0baeab474747cad02981	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-9000000000-3c51f1bef3465a1ccd85	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-9000000000-e28240c1ea5d94b4b4df	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-9000000000-0821ab0d9a052553bbfa	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0ab9-9000000000-0baeab474747cad02981	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-9000000000-3c51f1bef3465a1ccd85	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9000000000-b0c96fb57bf5c113a09a	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00gv-9400000000-38d2291c57fca8c5dfa4	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-9000000000-abab8cea46d09ee5e424	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9000000000-4c7b7c0cee175989e99e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ab9-9000000000-b03ea02f6f2d6c01c0e9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9000000000-10f4bd33cb4e7b25cc01	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kr-9000000000-49967558d2d9251d79d6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0gi9-9000000000-ec91c528afd7d7b2e843	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9000000000-dd8f1f11d4928285c04e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9000000000-819d1a0b56c4e7c49375	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-059i-9000000000-579816bc0a5940a547cb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-9000000000-c98a9be1afec8085ce80	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05fu-9000000000-2525f4a12960cd90ea61	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-ef6b994ba6b711892a8a	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0a4i-9000000000-fba7029fc9e5c16b1c5a	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum