UCSF

ZINC01672871

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 9 Yes

Popular Name: 1,7-Heptanediol 1,7-Heptanediol

Find On: PubMed — Wikipedia — Google

CAS Numbers: 1121-92-2 , 52819-34-8 , 629-30-1 , [629-30-1]

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) 1.11 -0.66 -4.94 2 2 0 40 132.203 6 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 17 - 19 Acros Organics
Melting_Point 17-18? Alfa-Aesar
Melting_Point 17-18° Alfa-Aesar
MP 17...19 Enamine Building Blocks
Boiling_Point 258-260? Alfa-Aesar
Boiling_Point 258-260° Alfa-Aesar
BP [°C] 259 Acros Organics
BP 262 TCI
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
Purity 98% Fluorochem
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics

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