alpha-Chloro-3,5,7-Trimethyl-1-Adamantaneacetic Acid
[CAS# 16668-45-4]

Identification

• Name: alpha-Chloro-3,5,7-Trimethyl-1-Adamantaneacetic Acid
• Synonyms: 2-Chloro-2-(3,5,7-Trimethyl-1-Adamantyl)Ethanoic Acid; Nsc119925
• Molecular Formula: C₁₅H₂₃ClO₂
• Molecular Weight: 270.80
• CAS Registry Number: 16668-45-4
• SMILES: CC23CC1(CC(CC(C1)(C)C2)(C)C3)C(C(O)=O)Cl
• InChI: 1S/C15H23ClO2/c1-12-4-13(2)6-14(3,5-12)9-15(7-12,8-13)10(16)11(17)18/h10H,4-9H2,1-3H3,(H,17,18)
• InChIKey: AIPDCMZNOXKOBM-UHFFFAOYSA-N

Properties

• Density: 1.23g/cm³ (Cal.)
• Boiling point: 354.619°C at 760 mmHg (Cal.)
• Flash point: 168.268°C (Cal.)

References

• (1): S. S. Golotvin, E. Vodopianov, R. Pol, B. A. Lefebvre, A. J. Williams, R. D. Rutkowske and T. D. Spitzer. Automated structure verification based on a combination of 1D 1H NMR and 2D 1H–13C HSQC spectra, Magn. Reson. Chem. 2007, 45, 803–813