Hexestrol
[CAS# 5776-72-7]

Identification

• Name: Hexestrol
• Synonyms: 4-[(1R,2R)-1-Ethyl-2-(4-Hydroxyphenyl)Butyl]Phenol; Dl-Hexestrol; Isohexestrol
• Molecular Formula: C₁₈H₂₂O₂
• Molecular Weight: 270.37
• CAS Registry Number: 5776-72-7
• SMILES: [C@@H]([C@H](C1=CC=C(O)C=C1)CC)(C2=CC=C(C=C2)O)CC
• InChI: 1S/C18H22O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-20H,3-4H2,1-2H3/t17-,18-/m0/s1
• InChIKey: PBBGSZCBWVPOOL-ROUUACIJSA-N

Properties

• Density: 1.093g/cm³ (Cal.)
• Boiling point: 399.481°C at 760 mmHg (Cal.)
• Flash point: 181.609°C (Cal.)

References

• (1): E. L. Willighagen, H. M. G. W. Denissen, R. Wehrens, and L. M. C. Buydens. On the Use of 1H and 13C 1D NMR Spectra as QSPR Descriptors, J. Chem. Inf. Model., 46 (2), 487-494, 2006