ContaminantDB: tert-Butylamine

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:32:28 UTC

Update Date

2016-11-09 01:09:16 UTC

Accession Number

CHEM004016

Identification

Common Name

tert-Butylamine

Class

Small Molecule

Description

A primary aliphatic amine that is ethylamine substituted by two methyl groups at position 1.

Contaminant Sources

Clean Air Act Chemicals
HPV EPA Chemicals
OECD HPV Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
1,1-Dimethylethanamine	ChEBI
1,1-Dimethylethylamine	ChEBI
2-Methyl-2-propanamine	ChEBI
2-Methyl-2-propylamine	ChEBI
Erbumine	ChEBI
t-Butylamine	ChEBI
TERTIARY-butylamine	ChEBI
Trimethylaminomethane	ChEBI
Tert-butylamine perchlorate	HMDB
Tert-butylamine hydrobromide	HMDB
Tert-butylamine monolithium salt	HMDB
Tert-butylamine thiocyanate	HMDB
Tert-butylamine, conjugate acid	HMDB
Tert-butylamine hydrochloride	HMDB
Tert-butylamine hydroiodide	HMDB
Tert-butylamine sulfate (2:1)	HMDB

Chemical Formula

C₄H₁₁N

Average Molecular Mass

73.137 g/mol

Monoisotopic Mass

73.089 g/mol

CAS Registry Number

75-64-9

IUPAC Name

2-methylpropan-2-amine

Traditional Name

erbumine

SMILES

CC(C)(C)N

InChI Identifier

InChI=1S/C4H11N/c1-4(2,3)5/h5H2,1-3H3

InChI Key

YBRBMKDOPFTVDT-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Monoalkylamines

Alternative Parents

Substituents

Organopnictogen compound
Hydrocarbon derivative
Primary aliphatic amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

primary aliphatic amine (CHEBI:44639 )

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	98.2 g/L	ALOGPS
logP	0.81	ALOGPS
logP	0.43	ChemAxon
logS	0.13	ALOGPS
pKa (Strongest Basic)	10.65	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	26.02 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	23.72 m³·mol⁻¹	ChemAxon
Polarizability	9.38 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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9000000000-69479f16fd2059a57b2c	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-ebd1875b5083c38b882c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9000000000-57af107db3ac49095b22	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-da9508380dc009487d35	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9000000000-50788e0c93f870191287	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9000000000-b816b98a5cb6d6e8d323	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05fr-9000000000-9cc531309380fe338991	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-9000000000-75a7c62b05253470c6bc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-4f2c773189cc6353f03f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-1398b3c94c7e4a370a6b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9000000000-ec2c51ce9a0f917d7249	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9000000000-ec2c51ce9a0f917d7249	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-9000000000-27559c7f5f114ddb6fa4	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

HMDB0143690

FooDB ID

FDB093425

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

CPD-15151

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Tert-Butylamine

Chemspider ID

Not Available

ChEBI ID

44639

PubChem Compound ID

6385

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=23499827

2. Cheminformatics Tools for Enabling Metabolomics, 2017 (PhD thesis)

tert-Butylamine (CHEM004016)

Structure for CHEM004016: tert-Butylamine