UCSF

ZINC17744576

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 25th, 2008 9 No

Popular Name: 5-METHYLCYCLOHEXANE-1,3-DIONE 5-METHYLCYCLOHEXANE-1,3-DIONE

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CAS Numbers: 4341-24-6 , [4341-24-6]

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.82 3.46 -41.62 0 2 -1 40 125.147 0 ↓
Ref Reference (pH 7) 0.82 3.46 -41.6 0 2 -1 40 125.147 0 ↓
Mid Mid (pH 6-8) 0.07 3.63 -8.36 0 2 0 34 126.155 0 ↓
Mid Mid (pH 6-8) 0.82 1.74 -8.7 1 2 0 37 126.155 0 ↓
Mid Mid (pH 6-8) 0.82 1.75 -8.7 1 2 0 37 126.155 0 ↓

Vendor Notes

Note Type Comments Provided By
MP 122-124° Oakwood Chemical
Melting_Point 126-130? Alfa-Aesar
Melting_Point 126-130° Alfa-Aesar
MP 127 TCI
Purity 98% Fluorochem

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Analogs ( Draw Identity 99% 90% 80% 70% )