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Isotope-labelled compounds

Pentane-d12

Also known as n-Pentane-d12, 1,1,1,2,2,3,3,4,4,5,5,5-dodecadeuteriopentane, deuterated pentane

CAS 2031-90-5Formula C5H12Molar mass 84.22 g/molEC 680-426-7
GHS signal word: Danger. Pictograms: Flammable, Harmful or irritant, Serious health hazard
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Pentane-d12 chemical structure, C5H12, CAS 2031-90-5
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
2031-90-5
Formula
C5H12
Molar mass
84.22 g/mol
Physical form
Liquid
HS code
284590
Category
Isotope-labelled compounds
Illustrative photo, closed blue jerry cans in a warehouse
Typical packagingIllustrative packaging image, not the actual product

What is Pentane-d12?

Plain description, key identifiers and synonyms

Pentane-d12 is a chemical substance with the molecular formula C5H12 and a molar mass of 84.22 g/mol. Its CAS registry number is 2031-90-5. The IUPAC name is 1,1,1,2,2,3,3,4,4,5,5,5-dodecadeuteriopentane.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
1,1,1,2,2,3,3,4,4,5,5,5-dodecadeuteriopentane
CAS number
2031-90-5 CAS number cross-checked
EC number
680-426-7
Molecular formula
C5H12
MDL number
MFCD00190495
InChIKey
OFBQJSOFQDEBGM-HYVJACIRSA-N
InChI
InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3/i1D3,2D3,3D2,4D2,5D2
Canonical SMILES
CCCCC
Isomeric SMILES
[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H]

Synonyms

  • n-Pentane-d12
  • 1,1,1,2,2,3,3,4,4,5,5,5-dodecadeuteriopentane
  • deuterated pentane
  • (~2~H_12_)Pentane
  • Pentane-d12, 98 atom % D
  • n-Pentane-d12 (d, 98%)
  • Pentane-1,1,1,2,2,3,3,4,4,5,5,5-d12

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.

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
84.22 g/molcalc.
Exact mass
84.1692 Dacalc.
LogP (octanol/water)
2.2calc.
Topological polar surface area
0 Ųcalc.
Hydrogen bond donors
0calc.
Hydrogen bond acceptors
0calc.
Rotatable bonds
2calc.
Heavy atoms
5calc.
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
Danger
GHS02: Flammable
Flammable
GHS07: Harmful or irritant
Harmful or irritant
GHS08: Serious health hazard
Serious health hazard

Hazard statements

  • H225Highly flammable liquid and vapour.
  • H304May be fatal if swallowed and enters airways.
  • H336May cause drowsiness or dizziness.
Precautionary statements (19)
  • P210Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking.
  • P233Keep container tightly closed.
  • P240Ground and bond container and receiving equipment.
  • P241Use explosion-proof electrical, ventilating and lighting equipment.
  • P242Use non-sparking tools.
  • P243Take action to prevent static discharges.
  • P261Avoid breathing dust, fume, gas, mist, vapours or spray.
  • P271Use only outdoors or in a well-ventilated area.
  • P280Wear protective gloves, protective clothing, eye protection and face protection.
  • P301 + P316If swallowed: Get emergency medical help immediately.
  • P303 + P361 + P353If on skin (or hair): Take off immediately all contaminated clothing. Rinse skin with water or shower.
  • P304 + P340If inhaled: Remove person to fresh air and keep comfortable for breathing.
  • P319Get medical help if you feel unwell.
  • P331Do not induce vomiting.
  • P370 + P378In case of fire: Use appropriate media to extinguish.
  • P403 + P233Store in a well-ventilated place. Keep container tightly closed.
  • P403 + P235Store in a well-ventilated place. Keep cool.
  • P405Store locked up.
  • P501Dispose of contents and container in accordance with local regulations.

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

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Pentane-d12 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

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 Pentane-d12 is traded under.

HS 2845.90Indicative HS code

Compounds, inorganic or organic, of such isotopes, whether or not chemically defined

World exports in 2024
$2.67B
+19.0% vs 2023, imports $1.67B
2019 to 2024
Top exporters
  1. Ireland55.3%
  2. Hong Kong11.8%
  3. United States10.7%
Top importers
  1. China24.3%
  2. Ireland21.9%
  3. South Korea13.3%
Reported customs values in USD, not prices.Full trade data

The HS code shown for Pentane-d12 is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Pentane-d12, based on the data on this page

What is Pentane-d12?

Pentane-d12 is a chemical substance with the molecular formula C5H12 and a molar mass of 84.22 g/mol. Its CAS registry number is 2031-90-5. The IUPAC name is 1,1,1,2,2,3,3,4,4,5,5,5-dodecadeuteriopentane.

What is the CAS number of Pentane-d12?

The CAS registry number of Pentane-d12 is 2031-90-5.

What is the molecular formula and weight of Pentane-d12?

The molecular formula of Pentane-d12 is C5H12 and its molar mass is 84.22 g/mol.

What is Pentane-d12 used for?

Known uses and roles of Pentane-d12 include isotope-labelled compounds in research and laboratory.

Is Pentane-d12 hazardous?

Pentane-d12 carries the GHS signal word "Danger". Main hazards: highly flammable liquid and vapour, may be fatal if swallowed and enters airways, may cause drowsiness or dizziness. This summary is not an SDS, always read the supplier safety data sheet.

What is the HS code of Pentane-d12?

Pentane-d12 is usually classified under HS code 284590 (Isotopes other than those of heading 2844, compounds, inorganic or organic, of such…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Pentane-d12?

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What is the price of Pentane-d12?

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Guides for buyers

Practical guides that help when you source, ship or handle Pentane-d12

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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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