Cas no 84508-55-4 (Ethyl Acetoacetate-13C4)

Ethyl Acetoacetate-13C4 structure
Ethyl Acetoacetate-13C4 structure
Product Name:Ethyl Acetoacetate-13C4
CAS No:84508-55-4
MF:C6H10O3
MW:134.112421512604
CID:720946
Update Time:2025-04-19

Ethyl Acetoacetate-13C4 Chemical and Physical Properties

Names and Identifiers

    • Butanoic-1,2,3,4-13C4acid, 3-oxo-, ethyl ester
    • Ethyl Acetoacetate (1,2,3,4-13C4)
    • Ethyl acetoacetate-1,2,3,4-13C4
    • Ethyl Acetoacetate-13C4
    • Inchi: 1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3/i2+1,4+1,5+1,6+1
    • InChI Key: XYIBRDXRRQCHLP-XMUWKQMQSA-N
    • SMILES: O(CC)[13C]([13CH2][13C]([13CH3])=O)=O

Computed Properties

  • Isotope Atom Count: 4
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 9
  • Rotatable Bond Count: 4
  • Complexity: 118
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Surface Charge: 0
  • Tautomer Count: 5
  • XLogP3: nothing

Experimental Properties

  • Color/Form: liquid
  • Density: 1.052?g/mL?at 25?°C
  • Melting Point: ?43?°C(lit.)
  • Boiling Point: 181?°C(lit.)
  • Flash Point: 184?°F
  • Refractive Index: n20/D 1.419(lit.)
  • Solubility: Not determined

Ethyl Acetoacetate-13C4 Security Information

  • Hazardous Material transportation number:UN 1993 / PGIII
  • WGK Germany:3
  • Hazard Category Code: 36/37/38-41
  • Safety Instruction: 26-36
  • Hazardous Material Identification: Xi

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