ContaminantDB: TEA TREE OIL (MELALEUCA ALTERNIFOLIA)

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:28:08 UTC

Update Date

2016-11-09 01:13:38 UTC

Accession Number

CHEM007615

Identification

Common Name

TEA TREE OIL (MELALEUCA ALTERNIFOLIA)

Class

Small Molecule

Description

A tertiary amine that is ammonia in which each hydrogen atom is substituted by an ethyl group.

Contaminant Sources

EAFUS Chemicals
HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
(C2H5)3N	ChEBI
(Diethylamino)ethane	ChEBI
N,N,N-Triethylamine	ChEBI
N,N-Diethylethanamine	ChEBI
NEt3	ChEBI
TEA	ChEBI
TEN	ChEBI
Triaethylamin	ChEBI
Triethylamin	ChEBI
Triethylamine acetate	MeSH
Triethylamine dinitrate	MeSH
Triethylamine hydrobromide	MeSH
Triethylamine hydrochloride	MeSH
Triethylamine maleate (1:1)	MeSH
Triethylamine phosphate	MeSH
Triethylamine phosphate (1:1)	MeSH
Triethylamine phosphonate (1:1)	MeSH
Triethylamine sulfate	MeSH
Triethylamine sulfate (2:1)	MeSH
Triethylamine sulfite (1:1)	MeSH
Triethylamine sulfite (2:1)	MeSH
Triethylammonium formate	MeSH
Diethylaminoethane	HMDB
N,N-Diethyl-ethanamine	HMDB
Trietilamina	HMDB

Chemical Formula

C₆H₁₅N

Average Molecular Mass

101.190 g/mol

Monoisotopic Mass

101.120 g/mol

CAS Registry Number

68647-73-4

IUPAC Name

triethylamine

Traditional Name

triethylamine

SMILES

CCN(CC)CC

InChI Identifier

InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3

InChI Key

ZMANZCXQSJIPKH-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as trialkylamines. These are organic compounds containing a trialkylamine group, characterized by exactly three alkyl groups bonded to the amino nitrogen.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Trialkylamines

Alternative Parents

Substituents

Tertiary aliphatic amine
Organopnictogen compound
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

tertiary amine (CHEBI:35026 )

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	137 g/L	ALOGPS
logP	1.57	ALOGPS
logP	1.26	ChemAxon
logS	0.13	ALOGPS
pKa (Strongest Basic)	10.21	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	3.24 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	34.23 m³·mol⁻¹	ChemAxon
Polarizability	13.48 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)	splash10-000i-9000000000-5ac6f611cfc4eb91767d	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000i-9000000000-5ac6f611cfc4eb91767d	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fi0-9100000000-0d4221c186a87a101377	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	splash10-0udi-0900000000-561d1404619070d9d054	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-1900000000-07d1fdec785fa87a68b7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00b9-9100000000-79b582e1c26266f5cb34	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-188de1a5866892011e07	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-1900000000-665acea9e37e4543a27e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-9200000000-d07939a17df9e5deecfc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900000000-ab16eb91e20db4140f19	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-2900000000-f866f9eb6ea807580203	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udr-8900000000-268070f31c2645d742d9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-45f4c25bccec6fb7d21c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udj-6900000000-11e1f89721dde1a38438	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-b57ddb99f34369de5b60	Spectrum