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Nitriles, nitro and azo compounds

1-Nitrohexane

Also known as Nitrohexane, Hexane, 1-nitro-, 1-nitro-hexane

CAS 646-14-0Formula C6H13NO2Molar mass 131.18 g/molEC 211-467-7
GHS signal word: Warning. Pictograms: Harmful or irritant
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1-Nitrohexane chemical structure, C6H13NO2, CAS 646-14-0
2D chemical structure

Key facts

What buyers check first

All properties
Physical form
Liquid
Boiling point
180 to 181.1
Density
0.939 - Less dense than water, will float
Solubility
Insoluble
HS code
290420
Category
Nitriles, nitro and azo compounds
UN number
UN 2810
Illustrative photo, assorted laboratory chemical bottles and jars on a laboratory bench
Typical packagingIllustrative packaging image, not the actual product

What is 1-Nitrohexane?

Plain description, key identifiers and synonyms

1-nitrohexane is a primary nitroalkane that is hexane substituted by a nitro group at position 1. It has a role as a human urinary metabolite. It derives from a hydride of a hexane.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
1-nitrohexane
CAS number
646-14-0 CAS number cross-checkedOther or deprecated CAS: 25495-95-8
EC number
211-467-7
Molecular formula
C6H13NO2
UNII
18XLQ74WTH
MDL number
MFCD00007411
InChIKey
FEYJIFXFOHFGCC-UHFFFAOYSA-N
InChI
InChI=1S/C6H13NO2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3
SMILES (canonical and isomeric)
CCCCCC[N+](=O)[O-]

Synonyms

  • Nitrohexane
  • Hexane, 1-nitro-
  • 1-nitro-hexane
  • Hexane, nitro-
  • Nitrohexane, 1-
  • Feyjifxfohfgcc-uhfffaoysa-
  • N-Nitrohexane
  • 1-Nitrohexane, 98%
  • 1-Nitrohexane, purum, >=98.0% (GC)

Physical and chemical properties

Measured values and descriptors computed from the structure

Physical and chemical properties

Measured values, check the supplier specification for your grade

Physical form
Liquidexp.
Boiling point
180 to 181.1exp.
Density
0.939 - Less dense than water, will floatexp.
Solubility
Insolubleexp.

Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.

Computed descriptors

Calculated from the structure, useful for screening and formulation

Molecular weight
131.18 g/molcalc.
Exact mass
131.0946 Dacalc.
LogP (octanol/water)
1.84calc.
Topological polar surface area
43.14 Ųcalc.
Hydrogen bond donors
0calc.
Hydrogen bond acceptors
2calc.
Rotatable bonds
5calc.
Heavy atoms
9calc.
Rings
0calc.
Aromatic rings
0calc.
Fraction sp3 carbons
1calc.
Formal charge
0calc.
Stereocentres
0calc.
Lipinski rule of five
Passes (0 violations)calc.

Calculated for screening. Confirm critical figures with the supplier.

Safety and hazards

GHS classification summary, not a safety data sheet

GHS signal word
Warning
GHS07: Harmful or irritant
Harmful or irritant

Hazard statements

  • H315Causes skin irritation.
  • H319Causes serious eye irritation.
  • H335May cause respiratory irritation.
Precautionary statements (16)
  • P261Avoid breathing dust, fume, gas, mist, vapours or spray.
  • P264Wash skin thoroughly after handling.
  • P264 + P265Wash skin thoroughly after handling. Do not touch eyes.
  • P271Use only outdoors or in a well-ventilated area.
  • P280Wear protective gloves, protective clothing, eye protection and face protection.
  • P302 + P352If on skin: Wash with plenty of water.
  • P304 + P340If inhaled: Remove person to fresh air and keep comfortable for breathing.
  • P305 + P351 + P338If in eyes: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
  • P319Get medical help if you feel unwell.
  • P321Specific treatment (see supplemental first aid instructions on the label).
  • P332 + P317If skin irritation occurs: Get medical help.
  • P337 + P317If eye irritation persists: Get medical help.
  • P362 + P364Take off contaminated clothing. And wash it before reuse.
  • P403 + P233Store in a well-ventilated place. Keep container tightly closed.
  • P405Store locked up.
  • P501Dispose of contents and container in accordance with local regulations.
UN number
UN 2810

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

Full safety data and first aid

1-Nitrohexane suppliers

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1-Nitrohexane price

Indicative price range per kg from live supplier offers

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Uses and applications

What the substance is used for, by industry and function

Roles

  • animal metabolite
  • eukaryotic metabolite
  • human metabolite
  • human urinary metabolite
  • mammalian metabolite
  • metabolite

Regulatory status

Inventories, regulations and trade controls that list this substance

No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code 1-Nitrohexane is traded under.

HS 2904.20Indicative HS code

Derivatives containing only nitro or only nitroso groups

World exports in 2024
$440M
+46.4% vs 2023, imports $463M
2019 to 2024
Top exporters
  1. Germany27.6%
  2. Poland17.1%
  3. Portugal16.0%
Top importers
  1. Belgium34.0%
  2. United States11.0%
  3. Germany9.1%
Reported customs values in USD, not prices.Full trade data

The HS code shown for 1-Nitrohexane is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about 1-Nitrohexane, based on the data on this page

What is 1-Nitrohexane?

1-nitrohexane is a primary nitroalkane that is hexane substituted by a nitro group at position 1. It has a role as a human urinary metabolite. It derives from a hydride of a hexane.

What is the CAS number of 1-Nitrohexane?

The CAS registry number of 1-Nitrohexane is 646-14-0. Other or deprecated CAS numbers: 25495-95-8.

What is the molecular formula and weight of 1-Nitrohexane?

The molecular formula of 1-Nitrohexane is C6H13NO2 and its molar mass is 131.18 g/mol.

What is 1-Nitrohexane used for?

Known uses and roles of 1-Nitrohexane include building blocks in research and laboratory, animal metabolite, eukaryotic metabolite, human metabolite, human urinary metabolite and 2 more.

Is 1-Nitrohexane hazardous?

1-Nitrohexane carries the GHS signal word "Warning". Main hazards: causes skin irritation, causes serious eye irritation, may cause respiratory irritation. This summary is not an SDS, always read the supplier safety data sheet.

What is the HS code of 1-Nitrohexane?

1-Nitrohexane is usually classified under HS code 290420 (Derivatives containing only nitro or only nitroso groups). This is indicative, confirm it with your customs broker before shipping.

Where can I buy 1-Nitrohexane?

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What is the price of 1-Nitrohexane?

Suppliers quote 1-Nitrohexane on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

Guides for buyers

Practical guides that help when you source, ship or handle 1-Nitrohexane

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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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