UCSF

ZINC01587816

Draw Identity 99% 90% 80% 70%

Substance Information

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

Popular Name: 5-Methylhexanoic acid 5-Methylhexanoic acid

Find On: PubMed — Wikipedia — Google

CAS Numbers: 123-92-2 , 628-46-6 , [1330-19-4]

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) 1.99 4.77 -45.23 0 2 -1 40 129.179 4 ↓

Vendor Notes

Note Type Comments Provided By
BP 216 TCI
Boiling_Point 216? Alfa-Aesar
Boiling_Point 216° Alfa-Aesar
Purity 97% Matrix Scientific
Warnings Irritant Matrix Scientific

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

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