Taube was born November 30, 1915, in Neudorf, Saskatchewan, as the youngest of four boys.  His parents were ethnic Germans from Ukraine who had immigrated to Saskatchewan from Ukraine in 1911.  Growing up, his first language was Low German.  In the 18th century, Catherine the Great encouraged Central European farmers to settle in Russia.  As the rights afforded to these settlers by Catherine were gradually diminished, many of the settlers headed to North America, with Saskatchewan offering good farmland, and other incentives for immigrants. Taube reflected fondly on his experiences growing up in Saskatchewan, noting: "Certainly, there is nothing about my first 21 years in Saskatchewan, taken in the context of those times that I would wish to be changed.  The advantages that I enjoyed include: the marvelous experience of growing up on a farm, which taught me an appreciation of nature, and taught me also to discipline myself to get necessary jobs done..."
After completing his graduate studies, Taube became a naturalized citizen of the United States in 1942.  Taube married his wife Mary in 1952. They had three children, Karl, Heinrich, and Linda. His stepdaughter Marianna died of cancer in 1998.  When he stopped his active research projects in 2001, Taube continued to be available as a reviewer and consultant, but his main goal was "enjoying life".  Away from chemistry, Taube had varied interests including gardening and classical music, mainly opera.  In 2003 he was one of 22 Nobel laureates who signed the Humanist Manifesto.
Taube died at his home in Palo Alto, California on November 16, 2005, at the age of 89.