UCSF

ZINC01081411

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 8th, 2004 13 Yes

Popular Name: 3,3,5-trimethylcyclohexyl acetate 3,3,5-trimethylcyclohexyl acetate

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CAS Numbers: 24691-16-5 , 67859-96-5 , [67859-96-5]

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) 2.95 3.03 -4.9 0 2 0 26 184.279 2 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 60 Acros Organics
BP [°C] 211 Acros Organics
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics

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