3-Isobutyltoluene
[CAS# 5160-99-6]

Identification

• Name: 3-Isobutyltoluene
• Synonyms: Ethyl 2-[2-Hydroxy-5-(Phenylsulfonylamino)Phenyl]-3-Oxo-Butanoate; 2-[2-Hydroxy-5-(Phenylsulfonylamino)Phenyl]-3-Oxobutanoic Acid Ethyl Ester; 2-[2-Hydroxy-5-(Phenylsulfonylamino)Phenyl]-3-Keto-Butyric Acid Ethyl Ester
• Molecular Formula: C₁₈H₁₉NO₆S
• Molecular Weight: 377.41
• CAS Registry Number: 5160-99-6
• SMILES: C2=C(N[S](=O)(=O)C1=CC=CC=C1)C=CC(=C2C(C(=O)C)C(OCC)=O)O
• InChI: 1S/C18H19NO6S/c1-3-25-18(22)17(12(2)20)15-11-13(9-10-16(15)21)19-26(23,24)14-7-5-4-6-8-14/h4-11,17,19,21H,3H2,1-2H3
• InChIKey: QMZFBYCGVMQZSW-UHFFFAOYSA-N

Properties

• Density: 1.362g/cm³ (Cal.)
• Boiling point: 539.694°C at 760 mmHg (Cal.)
• Flash point: 280.197°C (Cal.)