UCSF

ZINC18037976

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 29th, 2008 10 No

Popular Name: 2-Acetylcyclohexanone 2-Acetylcyclohexanone

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CAS Numbers: 2-Acetylcyclohexanone , 874-23-7 , 874-23-7/125117-37-5 , [874-23-7]

Download: MOL2 SDF SMILES Flexibase

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) 1.39 3.44 -39.55 0 2 -1 40 139.174 0 ↓
Ref Reference (pH 7) 1.39 5 -49.19 0 2 -1 40 139.174 0 ↓
Mid Mid (pH 6-8) 0.81 3.41 -7.64 0 2 0 34 140.182 1 ↓
Mid Mid (pH 6-8) 1.39 3.34 -16.95 1 2 0 37 140.182 1 ↓

Vendor Notes

Note Type Comments Provided By
BP 111 / 18 TCI
Boiling_Point 111-112?/18mm Alfa-Aesar
Boiling_Point 111-112°/18mm Alfa-Aesar
BP [°C] 224 - 226 Acros Organics
Purity 97% Fluorochem
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics

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