Dodecanamid, N,N-1,2-Ethandiylbis- Molecular Structure

3D Mol Similar

Dodecanamid, N,N-1,2-Ethandiylbis-

: IUPACName：N-[2-(dodecanoylamino)ethyl]dodecanamide; CAS Registry Number: 7003-56-7; Masse moléculaire：424.714

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1. Namen und Bezeichner

: 1.1 Produktname; Dodecanamid, N,N-1,2-Ethandiylbis-; 1.2 Synonyme; Dodecanamid, N,N-1,2-Ethandiylbis-N,N'-(1,2-Ethandiyl)bis(dodecanamid)N,N'-(1,2-Ethandiyl)bis(laurinsäureamid)N, N'-Ethylenbis(laurinamid)N,N'-Ethylenbisdodecanamid

1.3 CAS Registry Number: 7003-56-7

1.4 CID: 224773

1.5 Summenformel: C26H52N2O2 (isomer)

1.6 Inchi: InChI=1S/C26H52N2O2/c1-3-5-7-9-11-13-15-17-19-21-25(29)27-23-24-28-26(30)22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3,(H,27,29)(H,28,30)

1.7 InchiKey: HETBCUMLBCUVKC-UHFFFAOYSA-N

1.8 Kanonisch SMILES: CCCCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCC

1.9 Isomere SMILES: CCCCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCC

2. Eigenschaften

2.1 Dichte: 0.904

2.2 Schmelzpunkt: 159.7 °C(Solv: ethanol (64-17-5))

2.3 Siedepunkt: 603.9°C at 760 mmHg

2.4 Brechungsindex: 1.464

2.5 Blitzpunkt: 141.1°C

2.6 PSA: 58.20000

2.7 logP: 8.62 (Predicted)

2.8 pKa: 15.53±0.46(Predicted)

3. SDB-Informationen

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

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4. Synthetischer Weg.

7003-56-7Total: 4 Synthetischer Weg.

112-16-3 79 Lieferanten

107-15-3

7003-56-7 1 Lieferanten

Literatur:
Tomioka; Sumiyoshi; Narui; Nagaoka; Iida; Miwa; Taga; Nakano; Handa Journal of the American Chemical Society, 2001 , vol. 123, # 47 p. 11817 - 11818
Verlassen Sie die Fabrik: ~98%

106-33-2 109 Lieferanten

107-15-3

7003-56-7 1 Lieferanten

Literatur:
Chitwood; Reid Journal of the American Chemical Society, 1935 , vol. 57, p. 2424
Verlassen Sie die Fabrik: null

111-82-0 108 Lieferanten

107-15-3

7003-56-7 1 Lieferanten

Literatur:
Bonneville Ltd. Patent: US2387201 , 1942 ;
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5. Vorläufer und Produkt

Vorläufer:

111-82-0

106-33-2

112-16-3

143-07-7

Produkt :

10443-61-5

6. Computerchemische Daten

Masse moléculaire: 424.714g/mol
Summenformel: C₂₆H₅₂N₂O₂
Compound Is Canonicalized: True
XLogP3-AA: 9.2
Exact Mass: 424.40287891
Monoisotopic Mass: 424.40287891
Complexity: 349
Rotatable Bond Count: 23
Hydrogen Bond Donor Count: 2
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 58.2
Heavy Atom Count: 30
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcfB7MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQAAAACADBgAQCAALAAAAIAAEQEAAAAAAAAAAAAIEIAAAAQBIAgAAUAAAAFgCAAAEYiICAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==