UCSF

ZINC00406974

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 24th, 2004 13 Yes

Popular Name: Isobutyl benzoate Isobutyl benzoate

Find On: PubMed — Wikipedia — Google

CAS Numbers: 102-13-6 , 120-50-3 , [120-50-3]

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) 3.23 2.7 -5.54 0 2 0 26 178.231 4 ↓

Vendor Notes

Note Type Comments Provided By
BP [°C] 240 - 242 Acros Organics
Boiling_Point 242? Alfa-Aesar
Boiling_Point 242° Alfa-Aesar
Boiling_Point 247? Alfa-Aesar
Boiling_Point 247° Alfa-Aesar
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics
PUBCHEM_PATENT_ID WO1998048805A1 IBM Patent Data

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