2-[2,6,6-Trimethyl-1-(2-Methylpropyl)-4-Oxo-5,7-Dihydroindol-3-Yl]Acetic Acid
[CAS# 121625-72-7]

Identification

• Name: 2-[2,6,6-Trimethyl-1-(2-Methylpropyl)-4-Oxo-5,7-Dihydroindol-3-Yl]Acetic Acid
• Synonyms: 2-(1-Isobutyl-2,6,6-Trimethyl-4-Oxo-5,7-Dihydroindol-3-Yl)Acetic Acid; 2-(1-Isobutyl-4-Keto-2,6,6-Trimethyl-5,7-Dihydroindol-3-Yl)Acetic Acid; 2-[2,6,6-Trimethyl-1-(2-Methylpropyl)-4-Oxo-5,7-Dihydroindol-3-Yl]Ethanoic Acid
• Molecular Formula: C₁₇H₂₅NO₃
• Molecular Weight: 291.39
• CAS Registry Number: 121625-72-7
• SMILES: C([N]1C2=C(C(=C1C)CC(O)=O)C(CC(C2)(C)C)=O)C(C)C
• InChI: 1S/C17H25NO3/c1-10(2)9-18-11(3)12(6-15(20)21)16-13(18)7-17(4,5)8-14(16)19/h10H,6-9H2,1-5H3,(H,20,21)
• InChIKey: VTUCUFBISPCBQM-UHFFFAOYSA-N

Properties

• Density: 1.152g/cm³ (Cal.)
• Boiling point: 471.145°C at 760 mmHg (Cal.)
• Flash point: 238.74°C (Cal.)

References

• (1): S. Deepthi, V. Pattabhi and K. Nagarajan. 1-Isobutyl-2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-3-indoleacetic acid, Acta Cryst. (1999). C55, 100-102