1,12-Dodecanediamine CAS#: 2783-17-7; ChemWhat Code: 1411423

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

Product Name1,12-Dodecanediamine ine
IUPAC Namedodecane-1,12-diamine
Molecular Structurestructure of 1,12-Dodecanediamine CAS2783-17-7
CAS Registry Number 2783-17-7
EINECS Number220-489-6
MDL NumberMFCD00008155
Synonyms1,12-Diaminododecane
2783-17-7
1,12-DODECANEDIAMINE
Dodecane-1,12-diamine
Dodecamethylenediamine
Dodecyldiamine
1,12-Dodecamethylenediamine
1,12-Diamindodecane
1,12′-Dodecylenediamine
1,12′-Dodecamethylenediamine
1,12-Dodecylenediamine
NSC 55050
NSC 59861
N12N
1,12-n-Dodecanediamine
1,12-Diamino-n-dodecane
J3LM80W9NT
CHEMBL69590
CHEBI:49385
NSC-55050
NSC-59861
EINECS 220-489-6
UNII-J3LM80W9NT
BRN 1742765
Dodecylenediamine
1,12diaminododecane
dodecamethylene diamine
1,12 diaminododecane
1,12-diamino dodecane
1,12-diamino-dodecane
1,12-dodecane-diamine
SCHEMBL27441
4-04-00-01376 (Beilstein Handbook Reference)
1,12-Diaminododecane, 98%
DTXSID2044636
NSC55050
NSC59861
ZINC1685531
BBL036612
BDBM50147574
MFCD00008155
STL492207
AKOS015894529
CS-W015599
DB-047282
D0091
FT-0606044
F19630
A819207
Q-200047
Q27121625
Molecular FormulaC12H28N2
Molecular Weight200.36
InChIInChI=1S/C12H28N2/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h1-14H2  
InChI KeyQFTYSVGGYOXFRQ-UHFFFAOYSA-N  
Canonical SMILESC(CCCCCCN)CCCCCN  

Physical Data

AppearanceWhite flakes
Melting Point, °C
70
68.69
68.68
67.38
42
66 – 67
375
Boiling Point, °CPressure (Boiling Point), Torr
115 – 1250.60006
1524
145 – 1482
142 – 1445
135 – 1383
18716
Description (Association (MCS))Solvent (Association (MCS))Temperature (Association (MCS)), °C
Association with compound
Association with compound
Association with compound
Association with compoundH2O22
Further physical properties of the complex
Stability constant of the complex with …tetrahydrofuran, H2O25

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Temperature (NMR Spectroscopy), °C Frequency (NMR Spectroscopy), MHz
Chemical shifts1Hdimethylsulfoxide-d6300
Chemical shifts1Hdimethylsulfoxide-d6300
Chemical shifts, Spectrum1Hchloroform-d1, CD3OD500
Chemical shifts, Spectrum13Cchloroform-d1, CD3OD126
Chemical shifts, Spectrum1Hwater-d219.94
400
Spectrum1Hdimethylsulfoxide-d626.34400
Spectrum1HCD3OD26.34400
Description (IR Spectroscopy)Solvent (IR Spectroscopy)
Bands, Spectrumpotassium bromide
Bandsneat liquid
SpectrumKBr
Description (UV/VIS Spectroscopy)
Spectrum

Route of Synthesis (ROS)

Route of Synthesis (ROS) of 1,12-Dodecanediamine CAS 2783-17-7

ConditionsYield
With hydrogen; sodium methylate In methanol at 130℃; under 37503.8 Torr; for 5h;91.7%
Experimental Procedure
Thermocouple thermometer,10 g of 1,10-dicyanodecane, 29.4 g of methanol, 0.36 g of a 28 wt% sodium methoxide-methanol solution (in methanol 3.0% by weight), and 0.27 g of a nickel catalyst developed in the same manner as in Example 1 was charged. After charging, hydrogen substitution was carried out, and thereafter the pressure was increased to 5 MPa. The temperature was elevated to an internal temperature of 130 ° C. over about 1 hour after boosting pressure.The reaction started at 130 ° C., and it was confirmed that almost no hydrogen consumption was consumed in about 3 hours. After further reacting for 1 hour, cooling down to room temperature, depressurizing, filtering the reaction solution to remove the catalyst, and washing the filtrate with 100 g of methanol. Methanol concentration was performed from the resultant methanol reaction solution of 1,12-diaminododecane. As a result, the concentration of crude 1,12-diaminododecane obtained after concentration was 10.34 g. The GC area% of 1,12-diaminododecane was 96.8 area%, and the reaction yield of 1,12-diaminododecane calculated from the quantitative value was 91.7%.

Safety and Hazards

No data available

Other Data

TransportationStore in room temperature for long time; Away from light.
HS Code
StorageStore in room temperature for long time; Away from light.
Shelf LifeHalf of a year
Market Price
Druglikeness
Lipinski rules component
Molecular Weight200.368
logP3.504
HBA2
HBD2
Matching Lipinski Rules4
Veber rules component
Polar Surface Area (PSA)52.04
Rotatable Bond (RotB)11
Matching Veber Rules1
Quantitative Results
1 of 98Comment (Pharmacological Data)Bioactivities present
Referenceβ2- adrenergic receptor agonists
2 of 98Comment (Pharmacological Data)Bioactivities present
ReferencePropargyl amino compounds
3 of 98Comment (Pharmacological Data)Bioactivities present
ReferenceBis[urea-urethane] compounds
4 of 98Comment (Pharmacological Data)Bioactivities present
Reference
5 of 98Comment (Pharmacological Data)Bioactivities present
ReferencePYRROLE STUDIES PART 41. REACTIVITY OF 3,4-DIFORMYL-2,5-DIMETHYLPYRROLE WITH DIAMINOALKANES. AN UNUSUAL FORMATION OF 2-AZAFULVENES
6 of 98Comment (Pharmacological Data)Bioactivities present
ReferenceSynthesis and complexing properties of N,N,N’,N’-tetrakis-(8-hydroxy-5-quinolylmethyl)-α,ω-DIAMINOALKANES
7 of 98Comment (Pharmacological Data)Bioactivities present
ReferenceSELF-ASSEMBLY OF STREPTAVIDIN/BISBIOTIN MONOLAYERS AND MULTILAYERS
Use Pattern
1,12-Dodecanediamine CAS#: 2783-17-7 is one of the monomers for the production of nylon 1212.

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