(3-Butyl-3-Hydroxy-2-Oxo-Heptyl) 4-Nitrobenzoate
[CAS# 7737-50-0]

Identification

• Name: (3-Butyl-3-Hydroxy-2-Oxo-Heptyl) 4-Nitrobenzoate
• Synonyms: (3-Butyl-3-Hydroxy-2-Oxo-Heptyl) 4-Nitrobenzoate; 4-Nitrobenzoic Acid (3-Butyl-3-Hydroxy-2-Oxoheptyl) Ester; 4-Nitrobenzoic Acid (3-Butyl-3-Hydroxy-2-Keto-Heptyl) Ester
• Molecular Formula: C₁₈H₂₅NO₆
• Molecular Weight: 351.40
• CAS Registry Number: 7737-50-0
• SMILES: C1=CC(=CC=C1C(OCC(C(CCCC)(CCCC)O)=O)=O)[N+]([O-])=O
• InChI: 1S/C18H25NO6/c1-3-5-11-18(22,12-6-4-2)16(20)13-25-17(21)14-7-9-15(10-8-14)19(23)24/h7-10,22H,3-6,11-13H2,1-2H3
• InChIKey: XBKXUHNAZQUMFG-UHFFFAOYSA-N

Properties

• Density: 1.176g/cm³ (Cal.)
• Boiling point: 513.765°C at 760 mmHg (Cal.)
• Flash point: 264.516°C (Cal.)