3D Mol Similar

1,18-OCTADECANE-DIAMINE

: Iupac Name：octadecane-1,18-diamine; CAS No.: 10341-25-0; Molecular Weight：284.532; Modify Date.: 2022-11-26 00:28

Request For Quotation

1. Names and Identifiers

: 1.1 Name; 1,18-OCTADECANE-DIAMINE; 1.2 Synonyms; REF DUPL: 1,18-Octadecane-diamine

1.3 CAS No.: 10341-25-0

1.4 CID: 45179

1.5 Molecular Formula: C18H40N2 (isomer)

1.6 Inchi: InChI=1S/C18H40N2/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20/h1-20H2

1.7 InChIkey: CJYCVQJRVSAFKB-UHFFFAOYSA-N

1.8 Canonical Smiles: C(CCCCCCCCCN)CCCCCCCCN

1.9 Isomers Smiles: C(CCCCCCCCCN)CCCCCCCCN

2. Properties

2.1 Density: 0.854±0.06 g/cm3(Predicted)

2.1 Melting point: 93 oC

2.1 Boiling point: 365.5±10.0 °C(Predicted)

2.1 Precise Quality: 284.31900

2.1 PSA: 52.04000

2.1 logP: 6.54600

2.1 Solubility: 几乎不溶 (0.018 g/L) (25 oC),

2.2 pKa: 10.97±0.10(Predicted)

3. Synthesis Route

10341-25-0Total: 5 Synthesis Route

871-70-5 44 Suppliers

10341-25-0 3 Suppliers

Literatures:
Akae, Yosuke; Arai, Takayuki; Koyama, Yasuhito; Okamura, Hisashi; Johmoto, Kohei; Uekusa, Hidehiro; Kuwata, Shigeki; Takata, Toshikazu Chemistry Letters, 2012 , vol. 41, # 8 p. 806 - 808
Yield: null

1120-10-1

10341-25-0 3 Suppliers

Literatures:
Saotome,K. et al. Bulletin of the Chemical Society of Japan, 1966 , vol. 39, p. 480 - 484
Yield: null

1561-48-4

10341-25-0 3 Suppliers

Literatures:
Saotome,K. et al. Bulletin of the Chemical Society of Japan, 1966 , vol. 39, p. 480 - 484
Yield: null

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4. Precursor and Product

precursor:

1561-48-4

7735-45-7

871-70-5

1120-10-1

7735-39-9

5. Computational chemical data

Molecular Weight: 284.532g/mol
Molecular Formula: C₁₈H₄₀N₂
Compound Is Canonicalized: True
XLogP3-AA: 6.3
Exact Mass: 284.319149284
Monoisotopic Mass: 284.319149284
Complexity: 142
Rotatable Bond Count: 17
Hydrogen Bond Donor Count: 2
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 52
Heavy Atom Count: 20
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: AAADcfB7AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAAQAAAACADBAAQAAABAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAIAgAAAAAAAEAAAAAEQgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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1,18-Octadecanediamine