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Product No: AA6310

1,4-Diazabicyclo[2.2.2]octane, 98%

Name: 1,4-Diazabicyclo[2.2.2]octane
Brand: Chempure

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CAS Number

280-57-9

Molecular Weight

112.17

Formula

C6H12N2

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About this item

IUPAC name	1,4-diazabicyclo[2.2.2]octane
canonical smiles	C1CN2CCN1CC2
inchi	InChI=1S/C6H12N2/c1-2-8-5-3-7(1)4-6-8/h1-6H2
inchi key	IMNIMPAHZVJRPE-UHFFFAOYSA-N
molecular formula	C6H12N2
synonyms	1,4-Diazabicyclo[2.2.2]octane Triethylenediamine 280-57-9 Dabco 1,4-DIAZABICYCLO(2.2.2)OCTANE
Compound Description	Triethylenediamine is an organic heterobicylic compound that is piperazine with an ethane-1,2-diyl group forming a bridge between N1 and N4. It is typically used as a catalyst in polymerization reactions. It has a role as a catalyst, a reagent and an antioxidant. It is a bridged compound, a tertiary amino compound, a saturated organic heterobicyclic parent and a diamine.

Computed Properties

Molecular Weight:	112.17 g/mol
XLogP3:	-0.2
Hydrogen Bond Donor Count:	0
Hydrogen Bond Acceptor Count:	2
Rotatable Bond Count:	0
Exact Mass:	112.100048391 g/mol
Monoisotopic Mass:	112.100048391 g/mol
Topological Polar Surface Area:	6.5 Å²
Heavy Atom Count:	8
Formal Charge:	0
Complexity:	61.5
Isotope Atom Count:	0
Defined Atom Stereocenter Count:	0
Undefined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
Covalently-Bonded Unit Count:	1
Compound Is Canonicalized:	Yes

Related Compounds

Piperazine

1,4-Diazabicyclo[2.2.2]octane

1-Methylpyrrolidine

1-Methylpiperazine

1-Ethylpiperidine

Quinuclidine

1,4-Dimethylpiperazine

1,3,5-Trimethylhexahydro-1,3,5-triazine

N-Methylpiperidine

1-Methyl-4-nitrosopiperazine

Hexahydro-1-methyl-1H-azepine

2-Methyl-2-azabicyclo[2.2.1]heptane

1-Methyl-1-azoniabicyclo[2.2.2]octane

1,2-Dimethylpiperazine

1-Ethyl-1,2,3,6-tetrahydropyridine

hazard signal	Danger
hazard classes and categories	Acute toxicity (Oral) - Category 4 Skin corrosion/irritation - Category 2 Serious eye damage/eye irritation - Category 2 Reproductive toxicity - Category 2 Specific target organ toxicity - Single exposure - Category 2 (central nervous system) Specific target organ toxicity - Repeated exposure - Category 1 (upper respiratory tract)
precautionary statement codes	P203, P260, P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P308+P316, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P405, and P501
hazard statements	H302: Harmful if swallowed [Warning Acute toxicity, oral] H315: Causes skin irritation [Warning Skin corrosion/irritation] H319: Causes serious eye irritation [Warning Serious eye damage/eye irritation] H361: Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity] H371: May cause damage to organs [Warning Specific target organ toxicity, single exposure] H372: Causes damage to organs through prolonged or repeated exposure [Danger Specific target organ toxicity, repeated exposure]
hazards summary	Workers have reported visual disturbances--haloes around lights. Corrosive to skin. Corrosive to skin and eyes.

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About this item

Documentation

Certificate of Analysis

Lot Number

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CAS #

*This document is like a lab demo—an example Certificate of Analysis (COA) that showcases what a COA looks like but may not match the latest batch in all its glory. Think of it as a chemistry experiment: close, but not quite the final reaction!

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About this item

IUPAC name	1,4-diazabicyclo[2.2.2]octane
canonical smiles	C1CN2CCN1CC2
inchi	InChI=1S/C6H12N2/c1-2-8-5-3-7(1)4-6-8/h1-6H2
inchi key	IMNIMPAHZVJRPE-UHFFFAOYSA-N
molecular formula	C6H12N2
synonyms	1,4-Diazabicyclo[2.2.2]octane Triethylenediamine 280-57-9 Dabco 1,4-DIAZABICYCLO(2.2.2)OCTANE
Compound Description	Triethylenediamine is an organic heterobicylic compound that is piperazine with an ethane-1,2-diyl group forming a bridge between N1 and N4. It is typically used as a catalyst in polymerization reactions. It has a role as a catalyst, a reagent and an antioxidant. It is a bridged compound, a tertiary amino compound, a saturated organic heterobicyclic parent and a diamine.

Computed Properties

Molecular Weight:	112.17 g/mol
XLogP3:	-0.2
Hydrogen Bond Donor Count:	0
Hydrogen Bond Acceptor Count:	2
Rotatable Bond Count:	0
Exact Mass:	112.100048391 g/mol
Monoisotopic Mass:	112.100048391 g/mol
Topological Polar Surface Area:	6.5 Å²
Heavy Atom Count:	8
Formal Charge:	0
Complexity:	61.5
Isotope Atom Count:	0
Defined Atom Stereocenter Count:	0
Undefined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
Covalently-Bonded Unit Count:	1
Compound Is Canonicalized:	Yes

Related Compounds

Piperazine

1,4-Diazabicyclo[2.2.2]octane

1-Methylpyrrolidine

1-Methylpiperazine

1-Ethylpiperidine

Quinuclidine

1,4-Dimethylpiperazine

1,3,5-Trimethylhexahydro-1,3,5-triazine

N-Methylpiperidine

1-Methyl-4-nitrosopiperazine

Hexahydro-1-methyl-1H-azepine

2-Methyl-2-azabicyclo[2.2.1]heptane

1-Methyl-1-azoniabicyclo[2.2.2]octane

1,2-Dimethylpiperazine

1-Ethyl-1,2,3,6-tetrahydropyridine

hazard signal	Danger
hazard classes and categories	Acute toxicity (Oral) - Category 4 Skin corrosion/irritation - Category 2 Serious eye damage/eye irritation - Category 2 Reproductive toxicity - Category 2 Specific target organ toxicity - Single exposure - Category 2 (central nervous system) Specific target organ toxicity - Repeated exposure - Category 1 (upper respiratory tract)
precautionary statement codes	P203, P260, P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P308+P316, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P405, and P501
hazard statements	H302: Harmful if swallowed [Warning Acute toxicity, oral] H315: Causes skin irritation [Warning Skin corrosion/irritation] H319: Causes serious eye irritation [Warning Serious eye damage/eye irritation] H361: Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity] H371: May cause damage to organs [Warning Specific target organ toxicity, single exposure] H372: Causes damage to organs through prolonged or repeated exposure [Danger Specific target organ toxicity, repeated exposure]
hazards summary	Workers have reported visual disturbances--haloes around lights. Corrosive to skin. Corrosive to skin and eyes.

Product No: AA6310

1,4-Diazabicyclo[2.2.2]octane, 98%

Product No: AA6310

About this item

NAME AND IDENTIFIERS

CHEMICAL AND PHYSICAL PROPERTIES

Related Compounds

SAFETY AND HAZARDS

About this item

Documentation

Certificate of Analysis

Require a Sample Certificate of Analysis (COA) ?

Reviews

Product No: AA6310

About this item

NAME AND IDENTIFIERS

CHEMICAL AND PHYSICAL PROPERTIES

Related Compounds

SAFETY AND HAZARDS

Require a Sample Certificate of Analysis (COA) ?