The New York resident was suffering from deteriorating health as of late, according to a letter Koch's older brother Charles Koch sent to company officials last summer.
Koch was born in Wichita and had lived in New York City.
The Kochs invested heavily in fighting President Barack Obama's health care overhaul; they fought to bring conservative voices to college campuses; and they developed a nationwide grassroots network pushing conservative causes and candidates at the state and national levels. NBC reports this with reference to the brother of the businessman.
He was diagnosed with advanced prostate cancer 27 years ago but through "a combination of brilliant doctors, state-of-the-art medications and his own stubbornness kept the cancer at bay", Charles said. Though he did not attribute to David's death to a particular cause, he mentioned that David had battled prostate cancer in the past.
But the Koch brothers were best known - and vilified by Democrats - for their role in politics, and they used their vast wealth to build a sprawling array of think tanks, foundations and political groups to spread their small-government, free-market message.
Mr Koch, who held degrees from MIT, joined Koch Industries in 1970 and served on its board.
The company, of which David Koch owned 42%, was the center of power for the Koch brothers for decades.
In addition to his private interests, David Koch (pronounced coke) was the Libertarian Party's candidate for vice president in 1980.
His brother Charles released the following statement after his passing.
They fell out with President Donald Trump over his trade tariff policy.
His older brother Charles Koch announced his brother's death "with a heavy heart" and said he had a "giant personality and passion for life".
Koch is more widely known as a conservative activist. During one courtroom showdown in 1998, David sobbed on the witness stand while describing his broken relationship with his twin. He was a donor to New York's Lincoln Center and Memorial-Sloan Kettering Cancer Center, and pledged or contributed $1.295 billion to cancer research and medical centers. "We will miss the fifth link in our family".
In 2013, he also gave $100 million - another record - to NewYork-Presbyterian Hospital, which has a building in his name.