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Cas Database

Name	1,4-Cyclohexanediamine	EINECS	221-483-6
CAS No.	3114-70-3	Density	0.939 g/cm³
PSA	52.04000	LogP	1.61560
Solubility	N/A	Melting Point	N/A
Formula	C₆H₁₄N₂	Boiling Point	199.4 °C at 760 mmHg
Molecular Weight	114.191	Flash Point	80 °C
Transport Information	N/A	Appearance	N/A
Safety	23-26-36/37/39-45	Risk Codes	22-34
Molecular Structure		Hazard Symbols	N/A
Synonyms	1,4-Cyclohexylenediamine;1,4-Diaminocyclohexane;4-Aminocyclohexylamine;Hexahydro-1,4-phenylenediamine;	Article Data	22

1,4-Cyclohexanediamine Synthetic route

: 637-88-7
1,4-Cyclohexanedione

: 3114-70-3
trans-1,4-diaminocyclohexane

Conditions

Conditions	Yield
With Co-doped zirconium dioxide; ammonia; hydrogen; N-butylamine In methanol at 99.84℃; for 10h; Autoclave; chemoselective reaction;	90%
With (S)-1-phenyl-ethylamine; pyridoxal 5'-phosphate; pQR1108 In aq. phosphate buffer; dimethyl sulfoxide at 30℃; for 18h; pH=8; Enzymatic reaction;
With amine transaminase-200; isopropylamine Enzymatic reaction;

: 556-48-9
1,4-Cyclohexanediol

A: 3114-70-3
trans-1,4-diaminocyclohexane

B: 6850-65-3
p-hydroxycyclohexylamine

Conditions

Conditions	Yield
With ammonia; hydrogen; Co/Fe catalyst at 165 - 195℃; under 101260 Torr; Contact time 20000 - 40000 g.s/mol;	A 51% B 6%

: 556-48-9
1,4-Cyclohexanediol

A: 3114-70-3
trans-1,4-diaminocyclohexane

B: 6850-65-3
p-hydroxycyclohexylamine

C: N-Cyclohexyl-cyclohexane-1,4-diamine

D: 108-91-8
cyclohexylamine

E: 4-(4-amino-cyclohexylamino)-cyclohexanol

F: N-(4-amino-cyclohexyl)-1,4-cyclo-hexanediamine

Conditions

Conditions	Yield
With supercritical ammonia; cobalt catalyst-iron

...Expand

: 7647-01-0
hydrogenchloride

: 64-19-7
acetic acid

: 100-01-6
4-nitro-aniline

colloidal platinum: colloidal platinum

A: 3114-70-3
trans-1,4-diaminocyclohexane

B: 108-91-8
cyclohexylamine

C: 101-83-7
N-cyclohexyl-cyclohexanamine

Conditions

Conditions	Yield
at 65 - 70℃; Hydrogenation;

...Expand

: 64-17-5
ethanol

: 10220-83-4, 6212-72-2, 6133-84-2
cyclohexane-1,4-dione dioxime

sodium: sodium

: 3114-70-3
trans-1,4-diaminocyclohexane

: 509142-45-4
(cis-4-benzyloxycarbonylaminocyclohexyl)-carbamic acid benzyl ester

: 3114-70-3
trans-1,4-diaminocyclohexane

Conditions

Conditions	Yield
With hydrogen; 5%-palladium/activated carbon In methanol at 20℃; for 60h;

: 556-48-9
1,4-Cyclohexanediol

: 3114-70-3
trans-1,4-diaminocyclohexane

Conditions

Conditions	Yield
With (carbonyl)(chloro)(hydrido)tris(triphenylphosphine)ruthenium(II); ammonia; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene In tert-Amyl alcohol at 140℃; under 12001.2 Torr; for 20h; Inert atmosphere; Autoclave; chemoselective reaction;	71 %Chromat.
With (carbonyl)(chloro)(hydrido)tris(triphenylphosphine)ruthenium(II); ammonia; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene In tert-Amyl alcohol at 140℃; for 20h; Inert atmosphere; Cooling;

: 637-88-7
1,4-Cyclohexanedione

: cis-4-aminocyclohexanol

B: 3114-70-3
trans-1,4-diaminocyclohexane

C: 556-48-9
1,4-Cyclohexanediol

Conditions

Conditions	Yield
Stage #1: 1,4-Cyclohexanedione With keto reductases from Lactobacillus kefir; isopropyl alcohol In aq. phosphate buffer at 30℃; pH=7; Enzymatic reaction; Stage #2: With amine transaminase-200; isopropylamine stereoselective reaction;	A n/a B n/a C n/a

: 637-88-7
1,4-Cyclohexanedione

: cis-4-aminocyclohexanol

B: 3114-70-3
trans-1,4-diaminocyclohexane

Conditions

Conditions	Yield
With amine transaminase-200; keto reductases from Lactobacillus kefir; isopropylamine In aq. phosphate buffer at 30℃; for 48h; pH=7.5; Enzymatic reaction; stereoselective reaction;	A n/a B n/a

: 106-50-3
1,4-phenylenediamine

: 3114-70-3
trans-1,4-diaminocyclohexane

Conditions

Conditions	Yield
With hydrogen In tetrahydrofuran at 130℃; under 37503.8 Torr; for 2.5h; Catalytic behavior; Reagent/catalyst; Temperature; Pressure; Autoclave; Green chemistry; chemoselective reaction;	70.5 %Chromat.

1,4-Cyclohexanediamine Specification

The 1,4-Cyclohexanediamine, with cas registry number 3114-70-3, has the systematic name of cyclohexane-1,4-diamine. And its IUPAC name is the same one. Besides this, it is also called Cyclohexane-1,4-diamine. What's more, its EINECS is 221-483-6.

Physical properties about this chemical are: (1)ACD/LogP: -0.26; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -4.35; (4)ACD/LogD (pH 7.4): -3.99; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 6.48 Å²; (13)Index of Refraction: 1.483; (14)Molar Refractivity: 34.77 cm³; (15)Molar Volume: 121.5 cm³; (16)Polarizability: 13.78×10^-24cm³; (17)Surface Tension: 37 dyne/cm; (18)Enthalpy of Vaporization: 43.56 kJ/mol; (19)Vapour Pressure: 0.342 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
The 1,4-Cyclohexanediamine is harmful if swallowed. And it may cause burns. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)

You can still convert the following datas into molecular structure:
(1)SMILES: NC1CCC(N)CC1
(2)InChI: InChI=1/C6H14N2/c7-5-1-2-6(8)4-3-5/h5-6H,1-4,7-8H2
(3)InChIKey: VKIRRGRTJUUZHS-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C6H14N2/c7-5-1-2-6(8)4-3-5/h5-6H,1-4,7-8H2
(5)Std. InChIKey: VKIRRGRTJUUZHS-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rat	LCLo	inhalation	2400mg/m3/4H (2400mg/m3)		Toxicologist. Vol. 12, Pg. 357, 1992.

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