UCSF

ZINC01846552

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 9th, 2004 10 No

Popular Name: Isopropyl acetoacetate Isopropyl acetoacetate

Find On: PubMed — Wikipedia — Google

CAS Numbers: 542-08-5 , [177034-57-0] , [542-08-5]

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) 0.42 5.41 -12.01 0 3 0 43 144.17 4 ↓

Vendor Notes

Note Type Comments Provided By
Melting_Point 27? Alfa-Aesar
Melting_Point 27° Alfa-Aesar
Boiling_Point 185-187? Alfa-Aesar
Boiling_Point 185-187° Alfa-Aesar
PUBCHEM_PATENT_ID EP0433024B1 IBM Patent Data

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

No pre-computed analogs available. Try a structural similarity search.