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1,3-Cyclohexanedione(CAS No. 504-02-9)

1,3-Cyclohexanedione C6H8O2 (cas 504-02-9) Molecular Structure

504-02-9 Structure

Identification and Related Records

【Name】
1,3-Cyclohexanedione
【Iupac name】
cyclohexane-1,3-dione
【CAS Registry number】
504-02-9
【Synonyms】
1,3-Cyclohexandione
See also 1,3-Cyclohexanedione
1, 3-Benzenediol, dihydro-
cyclohexane-1,3-dione
1,3-Benzenediol, dihydro-
Resorcinol, dihydro-
1,3-Cyclohexanone
3-hydroxycyclohex-2-en-1-one
Dihydroresorcinol
Hydroresorcinol
1,3-cyclohexane dione
【EINECS(EC#)】
207-980-0
【Molecular Formula】
C6H8O2 (Products with the same molecular formula)
【Molecular Weight】
112.13
【Inchi】
InChI=1/C6H8O2/c7-5-2-1-3-6(8)4-5/h1-4H2
【InChIKey】
HJSLFCCWAKVHIW-UHFFFAOYSA-N
【Canonical SMILES】
C1CC(=O)CC(=O)C1
【MOL File】
504-02-9.mol

Chemical and Physical Properties

【Appearance】
Beige Crystalline Powder
【Density】
1.1
【Melting Point】
101-105℃
【Boiling Point】
235.1 °C at 760 mmHg
【Refractive Index】
1.473?
【Flash Point】
85.7 °C
【Water】
soluble
【Solubilities】
soluble
【Stability】
Stable under normal temperatures and pressures.
【HS Code】
29142900
【Storage temp】
2-8°C
【Computed Properties】
Molecular Weight:112.12652 [g/mol]
Molecular Formula:C6H8O2
XLogP3-AA:0
H-Bond Donor:0
H-Bond Acceptor:2
Rotatable Bond Count:0
Tautomer Count:5
Exact Mass:112.05243
MonoIsotopic Mass:112.05243
Topological Polar Surface Area:34.1
Heavy Atom Count:8
Formal Charge:0
Complexity:113
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 Anion Count:1
Feature 3D Ring Count:1
Effective Rotor Count:0.8
Conformer Sampling RMSD:0.4
CID Conformer Count:1

Safety and Handling

【Safety Statements 】
S24/25
【Safety】

Safety Information of 1,3-Cyclohexanedione (CAS NO.504-02-9):
Safety Statements : 24/25?
S24/25:Avoid contact with skin and eyes.
WGK Germany : 3
RTECS : GV0350000
F : 8-21

【Transport】
25kgs
【Specification】

?1,3-Cyclohexanedione , its CAS NO. is 504-02-9, the synonyms are 1,3-Benzenediol, dihydro- ; Resorcinol, dihydro- ;? 1,3-Cyclohexanone ; AI3-11062 ; Cyclohexane-1,3-dione ; Dihydroresorcinol .

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