UCSF

ZINC01081255

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 8th, 2004 11 Yes

Popular Name: 4-tert-Butylcyclohexanone 4-tert-Butylcyclohexanone

Find On: PubMed — Wikipedia — Google

CAS Numbers: 1728-46-7 , 744954-62-9 , 98-53-3 , [98-53-3]

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) 2.50 2.13 -4.12 0 1 0 17 154.253 1 ↓

Vendor Notes

Note Type Comments Provided By
BP [°C] 113 - 116 (p=20 torr) Acros Organics
Boiling_Point 113-116?/20mm Alfa-Aesar
Boiling_Point 113-116°/20mm Alfa-Aesar
BP 116 / 20 TCI
MP 47 - 50 Enamine Building Blocks
Melting_Point 47-51? Alfa-Aesar
Melting_Point 47-51° Alfa-Aesar
MP 47...50 Enamine Building Blocks
Mp [°C] 48 - 51 Acros Organics
MP 50 TCI
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics

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