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"http://www.w3.org/2004/02/skos/core#definition": [
{
"@value": "A secondary nitroalkane that is propane in which a hydrogen at position 2 has been replaced by a nitro group. Mainly used as a solvent (b.p. 120°C).",
"@language": "en",
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],
"@type": [
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]
}