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Butane-1-d (9CI)

  • Name Butane-1-d (9CI)
  • EINECSN/A
  • CAS No. 53716-53-3
  • Density0.625 g/cm3
  • PSA0.00000
  • LogP1.80640
  • SolubilityN/A
  • Melting PointN/A
  • FormulaC4H9D
  • Boiling PointN/A
  • Molecular Weight59.1155
  • Flash PointN/A
  • Transport InformationN/A
  • AppearanceN/A
  • Safety
  • Risk CodesN/A
  • Molecular Structure
    Molecular Structure of 53716-53-3 (N-BUTANE-1-D1)
  • Hazard SymbolsN/A
  • SynonymsN/A
  • Article Data5

Butane-1-d (9CI) Specification

This chemical is called Butane-1-d (9CI), and its systematic name is (1-2H1)Butane. With the molecular formula of C4H9D, its molecular weight is 59.13. The CAS registry number of this chemical is 53716-53-3.

Other characteristics of the Butane-1-d (9CI) can be summarised as followings: (1)ACD/LogP: 2.75; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.745; (4)ACD/LogD (pH 7.4): 2.745; (5)ACD/BCF (pH 5.5): 71.833; (6)ACD/BCF (pH 7.4): 71.833; (7)ACD/KOC (pH 5.5): 741.937; (8)ACD/KOC (pH 7.4): 741.937; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.354; (13)Molar Refractivity: 20.58 cm3; (14)Molar Volume: 94.563 cm3; (15)Polarizability: 8.159×10-24cm3; (16)Surface Tension: 16.747 dyne/cm; (17)Density: 0.625 g/cm3; (18)Enthalpy of Vaporization: 22.44 kJ/mol; (19)Boiling Point: °C at 760 mmHg; (20)Vapour Pressure: 1918.196 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
1.SMILES: [2H]CCCC
2.InChI: InChI=1/C4H10/c1-3-4-2/h3-4H2,1-2H3/i1D
3.InChIKey: IJDNQMDRQITEOD-MICDWDOJEF

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