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Cas Database

Name	Pentaethylenehexamine	EINECS	223-775-9
CAS No.	4067-16-7	Density	0.95 g/mL at 25 °C(lit.)
PSA	100.16000	LogP	0.22640
Solubility	immiscible AUTOIGNITION	Melting Point	-35 C
Formula	C10H28 N6	Boiling Point	380 C
Molecular Weight	232.373	Flash Point	175 C
Transport Information	200kgs	Appearance	yellow liquid
Safety	26-36/37/39-45-60-61	Risk Codes	34-43-50/53-21/22
Molecular Structure		Hazard Symbols	8 (Packing group :III) UN NO.
Synonyms	Pentaethylenehexamine(6CI,7CI,8CI);1,2-Bis[[2-[(2-aminoethyl)amino]ethyl]amino]ethane;1,4,7,10,13,16-Hexaazahexadecane;3,6,9,12-Tetraazatetradecamethylenediamine;	Article Data	7

Pentaethylenehexamine Synthetic route

: 23435-23-6
1-<2-<(2-aminoethyl)amino>ethyl>aziridine

: 111-40-0
1,5-diamino-3-azapentane

: 4067-16-7
3,6,9,12-tetraazatetradecane-1,14-diamine

Conditions

Conditions	Yield
With hydrogen cation In water at 50℃; Rate constant; Thermodynamic data; also at 60 and 70 deg C; Ea, ΔH;
With hydrogen cation In water

: C12H24N6O2

: 4067-16-7
3,6,9,12-tetraazatetradecane-1,14-diamine

Conditions

Conditions	Yield
With sodium hydroxide In water at 220℃; for 3.16667h; Autoclave; Inert atmosphere;

: 4067-16-7
3,6,9,12-tetraazatetradecane-1,14-diamine

: 506-12-7
heptadecanoic acid

: 50-01-1
guanidine hydrochloride

: C48H100N14O2*ClH

Conditions

Conditions	Yield
Stage #1: 3,6,9,12-tetraazatetradecane-1,14-diamine; heptadecanoic acid With toluene-4-sulfonic acid at 160℃; for 3.33h; Stage #2: guanidine hydrochloride at 160 - 180℃; for 6h;	97%

: 4067-16-7
3,6,9,12-tetraazatetradecane-1,14-diamine

: 143-66-8
sodium tetraphenyl borate

: 5743-04-4
cadmium(II) acetate dihydrate

: {Cd(H2N(CH2CH2NH)4CH2CH2NH2)}(2+)*2B(C6H5)4(1-)={Cd(H2N(CH2CH2NH)4CH2CH2NH2)}(B(C6H5)4)2

Conditions

Conditions	Yield
In methanol byproducts: NaOOCCH3, H2O; dissolving Cd(OAc)2*2H2O in methanol, dropwise addn. of pentaethylenehexamine in methanol and then NaBPh4 dissolved in methanol with stirring; crystn. after 1 h; filtration, washing with methanol, drying in vac., dynamic vac. for ca. 10 h to remove MeOH, elem. anal.;	86%

: 4067-16-7
3,6,9,12-tetraazatetradecane-1,14-diamine

: 90-02-8
salicylaldehyde

: 2,2'-{ethane-1,2-diylbis[3-(2-{[(1E)-(2-hydroxyphenyl)methylene]amino}ethyl)imidazolidine-1,2-diyl]}diphenol

Conditions

Conditions	Yield
In methanol at 70℃; for 10h;	80.1%

: 4067-16-7
3,6,9,12-tetraazatetradecane-1,14-diamine

: 148-53-8
3-methoxy-2-hydroxybenzaldehyde

: 2,2'-{ethane-1,2-diylbis[3-(2-{[(1E)-(2-hydroxy-3-methoxyphenyl)methylene]amino}ethyl)imidazolidine-1,2-diyl]}di(6-methoxyphenol)

Conditions

Conditions	Yield
In methanol at 70℃; for 10h;	75%

: 4067-16-7
3,6,9,12-tetraazatetradecane-1,14-diamine

: 67217-55-4
mono-6-deoxy-6-(p-tolylsulphonyl)-β-cyclodextrin

: C47H86N6O34

Conditions

Conditions	Yield
at 75℃; for 8h; Inert atmosphere;	68.5%

: cadmium fluoroborate * 6H2O

: 4067-16-7
3,6,9,12-tetraazatetradecane-1,14-diamine

: {Cd(H2N(CH2CH2NH)4CH2CH2NH2)}(2+)*2BF4(1-)={Cd(H2N(CH2CH2NH)4CH2CH2NH2)}(BF4)2

Conditions

Conditions	Yield
In methanol byproducts: H2O; dropwise addn. of a soln. of pentaethylenehexamine to a stirred soln. of Cd(BF4)2*6H2O in methanol; ppt. after 1 h, filtration, washing two times with small amts. of ice-cold methanol, drying in vac., elem. anal.;	66%

: 12093-10-6
ferrocenecarboxaldehyde

: 4067-16-7
3,6,9,12-tetraazatetradecane-1,14-diamine

: 194150-03-3
1,18-diferrocenyl-2,5,8,11,14,17-hexaazaoctadecane

Conditions

Conditions	Yield
With LiAlH4 In tetrahydrofuran; ethanol refluxing the aldehyde and the amine in EtOH for 3 h, evapn. to dryness,dissoln. (THF), addn. of LiAlH4, reflux under argon for 1 h, quenching with H2O; filtration, evapn. to dryness, addn. of basic H2O and CH2Cl2, drying (Na2SO4), chromy. (alumina; CH2Cl2, then CH2Cl2/MeOH); elem. anal.;	65%

: (Lithocholoyloxy) succinimide

: 4067-16-7
3,6,9,12-tetraazatetradecane-1,14-diamine

: Lithocholic acid, hexaaminopentaethyleneamide, acetate

Conditions

Conditions	Yield
With triethylamine In MeOH-water; 4-(dicyanomethylene)-2-methyl-6-(p-dimethylaminostyryl)-4H-pyran; acetic acid	60%

Pentaethylenehexamine Chemical Properties

MF: C₁₀H₂₈N₆
MW: 232.37
EINECS: 223-775-9
Melting Point: -35 °C
Flash Point: >230 °F
Density: 0.95 g/mL at 25 °C(lit.)
Refractive index: n20/D 1.5096(lit.)
Enthalpy of Vaporization: 63.84 kJ/mol
Boiling Point: 389.1 °C at 760 mmHg
Vapour Pressure: 2.91E-06 mmHg at 25°C
Appearance: dark yellow-green liquid
IUPAC Name: N,N'-bis[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine
Stability: Stable. Incompatible with strong oxidizing agents, strong acids
Synonyms: Pentaethylenehexamine ; 3,6,9,12-Tetraazatetradecane-1,14-diamine ; 3,6,9,12-Tetraazatetradecamethylenediamine ; Pentaethylenehexamide ; Pentaethylenehexamine, tech. ; 3,6,9,12-Tetraazatetradecamethylendiamin ; Pentaethylenehexamine Alkylene polyamine ; Pentaethylenehexamine (so called)
Following is the molecular structure of Pentaethylenehexamine(4067-16-7):

Pentaethylenehexamine Production

Reactivity Profile: Pentaethylenehexamine(4067-16-7) in exothermic reactions to form salts plus water. May be incompatible with isocyanates, halogenated organics, peroxides, phenols (acidic), epoxides, anhydrides, and acid halides. Flammable gaseous hydrogen may be generated in combination with strong reducing agents, such as hydrides.

Pentaethylenehexamine Toxicity Data With Reference

1.	mmo-sat 3333 µg/plate	ENMUDM Environmental Mutagenesis. 8 (Suppl 7)(1986),1.
2.	mma-sat 1 mg/plate	ENMUDM Environmental Mutagenesis. 8 (Suppl 7)(1986),1.
3.	orl-rat LD50:1600 mg/kg	37ASAA Kirk-Othmer Encyclopedia of Chemical Technology. 7 (1979),580.

Pentaethylenehexamine Consensus Reports

Reported in EPA TSCA Inventory.

Pentaethylenehexamine Safety Profile

Moderately toxic by ingestion. Mutation data reported. When heated to decomposition it emits toxic fumes of NO_x.
Safety Information of Pentaethylenehexamine(4067-16-7):
Hazard Codes: C,N
C: CorrosiveN: Dangerous for the environment
Risk Statements: 34-43-50/53
34: Causes burns
43: May cause sensitization by skin contact
50/53: Very Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment
Safety Statements: 26-36/37/39-45-60-61
26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice 36/37/39: Wear suitable protective clothing, gloves and eye/face protection
45: In case of accident or if you feel unwell, seek medical advice immediately (show label where possible)
60: This material and/or its container must be disposed of as hazardous waste
61: Avoid release to the environment. Refer to special instructions safety data sheet
RIDADR: UN 2735 8/PG 3
WGK Germany: 2
RTECS: RZ2680000
HazardClass: 8
PackingGroup: III

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