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Chemical Product CAS:637-88-71,4-Cyclohexanedione

CAS:637-88-7
1,4-Cyclohexanedione

  • CAS No:

    637-88-7
  • Name:

    1,4-Cyclohexanedione
  • Molecular Formula:

    C6H8O2
  • Molecular Weight:

    112.13
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1,4-Cyclohexanedione ( CASNO:637-88-7 )

Identification and Related Records
Name:
1,4-Cyclohexanedione
CAS Registry number:
637-88-7
Iupac name:
cyclohexane-1,4-dione
Synonyms:
1,4-Dioxocyclohexane
Tetrahydroquinone
Cyclohexan-1,4-dione
1,4-Cyclohexane Dione
1,4-Cyclohexanedione(CAS:637-88-7)
EINECS(EC#):
211-306-0
Molecular Formula:
C6H8O2
Molecular Weight:
112.13
Inchi:
InChI=1/C6H8O2/c7-5-1-2-6(8)4-3-5/h1-4H2
Canonical SMILES:
C1CC(=O)CCC1=O
Chemical and Physical Properties
Appearance:
yellow to beige crystalline powder
Density:
1.127 g/cm3
Melting Point:
76-80℃
Boiling Point:
112℃ (19.5026 mmHg)
Refractive Index:
1.474?
Flash Point:
132℃
Solubilities:
Very soluble
Stability:
Stable. Combustible. Incompatible with strong oxidizing agents.
HS Code:
29142900
Storage temp:
Refrigerator (+4°C)
Computed Properties:
Molecular Weight:112.12652 [g/mol]
Molecular Formula:C6H8O2
XLogP3-AA:-0.6
H-Bond Donor:0
H-Bond Acceptor:2
Rotatable Bond Count:0
Tautomer Count:4
Exact Mass:112.05243
MonoIsotopic Mass:112.05243
Topological Polar Surface Area:34.1
Heavy Atom Count:8
Formal Charge:0
Complexity:98.5
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Ring Count:1
Effective Rotor Count:0.8
Conformer Sampling RMSD:0.4
CID Conformer Count:1
Safety and Handling
Hazard Codes:
Xi: Irritant;
Safety Statements:
S22;S24/25
Hazard Note:
Irritant
Safety:

Hazard Codes:?IrritantXi
Safety Statements: 22-24/25?
S22:Do not breathe dust
S24/25:Avoid contact with skin and eyes
WGK Germany: 3
F: 8
Hazard Note: Irritant
HS Code: 29142900
Do not breathe the dust of 1,4-Cyclohexanedione?(CAS NO.637-88-7).
Avoid 1,4-Cyclohexanedione?(CAS NO.637-88-7) contact with skin and with eyes.

Transport:
25kgs
Specification:
?1,4-Cyclohexanedione?(CAS NO.637-88-7)?is the organic compound. This colourless solid is one of the three isomeric cyclohexanediones. This particular diketone is used as a building block in the synthesis of more complex molecules.
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