1-Hexanamine, 2-ethyl-N,N-bis(2-ethylhexyl)- (CED0102099)

Record Information

Version

1.0

Creation Date

2016-05-19 03:27:22 UTC

Update Date

2026-08-22 04:26:36 UTC

Accession Number

CHEM010736

Identification

Common Name

1-Hexanamine, 2-ethyl-N,N-bis(2-ethylhexyl)-

Class

Small Molecule

Description

1-Hexanamine, 2-ethyl-N,N-bis(2-ethylhexyl)- is an organic nitrogen compound with the formula C24H51N and an average molecular weight of 353.68 g/mol. 1-Hexanamine, 2-ethyl-N,N-bis(2-ethylhexyl)- belongs to the amines, a subclass of organonitrogen compounds within the organic compounds. This substance has been identified in two recorded sources: television systems within electrical and electronic equipment and drinking water. The recorded route of exposure for this compound is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₄H₅₁N

Average Molecular Mass

353.679 g/mol

Monoisotopic Mass

353.402 g/mol

CAS Registry Number

1860-26-0

IUPAC Name

tris(2-ethylhexyl)amine

Traditional Name

tris(2-ethylhexyl)amine

SMILES

CCCCC(CC)CN(CC(CC)CCCC)CC(CC)CCCC

InChI Identifier

InChI=1S/C24H51N/c1-7-13-16-22(10-4)19-25(20-23(11-5)17-14-8-2)21-24(12-6)18-15-9-3/h22-24H,7-21H2,1-6H3

InChI Key

BZUDVELGTZDOIG-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

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

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	1.2e-05 g/L	ALOGPS
logP	9	ALOGPS
logP	9.26	ChemAxon
logS	-7.5	ALOGPS
pKa (Strongest Basic)	11.83	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	18	ChemAxon
Refractivity	116.43 m³·mol⁻¹	ChemAxon
Polarizability	48.8 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0309000000-5c8eda689c7018014a06	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-3904000000-9952f1adc0e94a016dc0	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-06r6-9200000000-dcaa60036652c1c2fbd8	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0019000000-a8a298afdf51a3019c46	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0039000000-b1ca09c6c7332b745bd2	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004l-3930000000-ab2644e7d6bfb0895015	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
1709.0	Log mg/kg	[960:3000]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
115	Drinking water	Drinking water & water supply	Not Available
537	Television Systems	Electrical & Electronic Equipment	Not Available
644	Hook Or Eye Fasteners	Textiles, leather & furnishings	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	CAI-1 autoinducer sensor kinase/phosphatase CqsS	Q9KM66	Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)	Predicted (SEA)	16.1148
Click to view 3D structure	All-trans-retinol dehydrogenase [NAD(+)] ADH7	P40394	Humans	Predicted (SEA)	11.7552
Click to view 3D structure	Peptide deformylase	Q9JN24	Escherichia coli	Predicted (SEA)	55.6622
Click to view 3D structure	Phospholipase B	Q9P8P2	Cryptococcus neoformans	Predicted (SEA)	6.77288
Click to view 3D structure	Interstitial collagenase	P03956	Humans	Predicted (SEA)	3636.34
Click to view 3D structure	Phospholipase A2	P04054	Humans	Predicted (SEA)	1256.1
Click to view 3D structure	Peroxisome proliferator-activated receptor delta	Q03181	Humans	Predicted (SEA)	3004.2
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	3727.03
Click to view 3D structure	Palmitoyltransferase ZDHHC20	Q5W0Z9	Humans	Predicted (SEA)	33.8644
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	3456.66
Click to view 3D structure	UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase	Q5HMD9	Staphylococcus epidermidis (strain ATCC 35984 / RP62A)	Predicted (SEA)	54.8837
Click to view 3D structure	Farnesyl pyrophosphate synthase	Q0GKD7	Leishmania donovani	Predicted (SEA)	82.1309
Click to view 3D structure	Palmitoyltransferase ZDHHC2	Q9UIJ5	Humans	Predicted (SEA)	69.5972
Click to view 3D structure	Peptide deformylase, mitochondrial	Q9HBH1	Humans	Predicted (SEA)	13.0787
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	5632.78
Click to view 3D structure	Sodium- and chloride-dependent creatine transporter 1	P28570	Rattus norvegicus	Predicted (SEA)	19.9294
Click to view 3D structure	Peptide deformylase	P9WIJ3	Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)	Predicted (SEA)	465.071
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	6134.75
Click to view 3D structure	Fatty-acid amide hydrolase 1	O08914	Mus musculus	Predicted (SEA)	2663.77
Click to view 3D structure	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	5710.55
Click to view 3D structure	G-protein coupled receptor 84	Q9NQS5	Humans	Predicted (SEA)	383.797
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 2	Q9WUD2	Rattus norvegicus	Predicted (SEA)	239.931
Click to view 3D structure	Farnesyl pyrophosphate synthase	P14324	Humans	Predicted (SEA)	697.685
Click to view 3D structure	Lysosomal alpha-glucosidase	Q6P7A9	Rattus norvegicus	Predicted (SEA)	25.0674
Click to view 3D structure	Cannabinoid receptor 1	P20272	Rattus norvegicus	Predicted (SEA)	3156.94