1-Nitrohexane (C6H13NO2)

1-Nitrohexane (C6H13NO2; CAS 646-14-0) is a practical retrosynthesis target. 1-Nitrohexane presents a C6 framework, a nitro group. Open AI route search in one click below.

Target: 1-Nitrohexane
CAS: 646-14-0
Formula: C6H13NO2
Approx. MW: 131.18
SMILES: CCCCCC[N+](=O)[O-]
PubChem CID: 12589
Approx. carbons: C6

1-Nitrohexane structure

Properties

IUPAC name: 1-nitrohexane
Common names: 1-NITROHEXANE; 646-14-0; Nitrohexane; Hexane, 1-nitro-; 1-nitro-hexane; Hexane, nitro-; CCRIS 6262; UNII-18XLQ74WTH; 18XLQ74WTH; EINECS 211-467-7
Molecular weight: 131.17
Exact mass: 131.09
InChIKey: FEYJIFXFOHFGCC-UHFFFAOYSA-N
Boiling point: 356 to 358 °F at 760 mmHg (NTP, 1992)
Density: 0.939 (NTP, 1992) - Less dense than water; will float

View on PubChem

1-Nitrohexane 1H / 13C NMR spectrum →

FAQ

What is the chemical formula of 1-Nitrohexane?

1-Nitrohexane has molecular formula C6H13NO2. Molecular weight about 131.18 g·mol⁻¹.

What is the CAS number of 1-Nitrohexane?

The CAS Registry Number for 1-Nitrohexane is 646-14-0.

Run AI retrosynthesis for 1-Nitrohexane Target catalog AI tools overview

Start from this SMILES and explore AI retrosynthesis routes for C6H13NO2.

Related targets

Similar compounds

2-Methyl-2-Nitro-1-Propanol 1-Bromo-2-nitrobenzene 1-Bromo-3-nitrobenzene 1-Bromo-4-nitrobenzene 1-Chloro-3-nitrobenzene 1-Iodo-3-nitrobenzene

Browse the full target catalog

References & tools

ChemicalTool Reaction — AI retrosynthesis with optional library evidence.
PubChem — compound identifiers and structure depictions (NIH/NCBI).
Related: AiZynthFinder / synthesis planning literature for computer-aided retrosynthesis.