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Isotope-labelled compounds

Heptane-d16

Also known as n-heptane-d16, 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-hexadecadeuterioheptane, N-Heptane-D16 (D, 98%)

CAS 33838-52-7Formula C7H16Molar mass 116.30 g/molEC 680-746-7
GHS signal word: Danger. Pictograms: Flammable, Harmful or irritant, Serious health hazard, Hazardous to the environment 3 suppliers listed
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Heptane-d16 chemical structure, C7H16, CAS 33838-52-7
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
33838-52-7
Formula
C7H16
Molar mass
116.30 g/mol
Physical form
Liquid
HS code
284590
Category
Isotope-labelled compounds
Illustrative photo, closed amber glass reagent bottles on a laboratory bench
Typical packagingIllustrative packaging image, not the actual product

What is Heptane-d16?

Plain description, key identifiers and synonyms

Heptane-d16 is a chemical substance with the molecular formula C7H16 and a molar mass of 116.30 g/mol. Its CAS registry number is 33838-52-7. The IUPAC name is 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-hexadecadeuterioheptane.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-hexadecadeuterioheptane
CAS number
33838-52-7 CAS number cross-checked
EC number
680-746-7
Molecular formula
C7H16
MDL number
MFCD00062744
InChIKey
IMNFDUFMRHMDMM-NEBSKJCTSA-N
InChI
InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3/i1D3,2D3,3D2,4D2,5D2,6D2,7D2
Canonical SMILES
CCCCCCC
Isomeric SMILES
[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H]

Synonyms

  • n-heptane-d16
  • 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-hexadecadeuterioheptane
  • N-Heptane-D16 (D, 98%)
  • n-Heptane-d16 (Reagent grade)
  • hexadecadeuterio-heptane
  • (~2~H_16_)Heptane
  • Heptane-d16, 99 atom % D
  • TMIJ-0396

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
116.30 g/molcalc.
Exact mass
116.2256 Dacalc.
LogP (octanol/water)
2.98calc.
Topological polar surface area
0 Ųcalc.
Hydrogen bond donors
0calc.
Hydrogen bond acceptors
0calc.
Rotatable bonds
4calc.
Heavy atoms
7calc.
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
GHS09: Hazardous to the environment
Hazardous to the environment

Hazard statements

  • H225Highly flammable liquid and vapour.
  • H304May be fatal if swallowed and enters airways.
  • H315Causes skin irritation.
  • H336May cause drowsiness or dizziness.
  • H400Very toxic to aquatic life.
  • H410Very toxic to aquatic life with long lasting effects.
Precautionary statements (26)
  • 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.
  • P264Wash skin thoroughly after handling.
  • P271Use only outdoors or in a well-ventilated area.
  • P273Avoid release to the environment.
  • P280Wear protective gloves, protective clothing, eye protection and face protection.
  • P301 + P316If swallowed: Get emergency medical help immediately.
  • P302 + P352If on skin: Wash with plenty of water.
  • 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.
  • P321Specific treatment (see supplemental first aid instructions on the label).
  • P331Do not induce vomiting.
  • P332 + P317If skin irritation occurs: Get medical help.
  • P362 + P364Take off contaminated clothing. And wash it before reuse.
  • P370 + P378In case of fire: Use appropriate media to extinguish.
  • P391Collect spillage.
  • 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

Heptane-d16 suppliers

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All 3 suppliers

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Where suppliers are based

3 suppliers in 2 countries

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Heptane-d16 price

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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 Heptane-d16 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 Heptane-d16 is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Heptane-d16, based on the data on this page

What is Heptane-d16?

Heptane-d16 is a chemical substance with the molecular formula C7H16 and a molar mass of 116.30 g/mol. Its CAS registry number is 33838-52-7. The IUPAC name is 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-hexadecadeuterioheptane.

What is the CAS number of Heptane-d16?

The CAS registry number of Heptane-d16 is 33838-52-7.

What is the molecular formula and weight of Heptane-d16?

The molecular formula of Heptane-d16 is C7H16 and its molar mass is 116.30 g/mol.

What is Heptane-d16 used for?

Known uses and roles of Heptane-d16 include isotope-labelled compounds in research and laboratory.

Is Heptane-d16 hazardous?

Heptane-d16 carries the GHS signal word "Danger". Main hazards: highly flammable liquid and vapour, may be fatal if swallowed and enters airways, causes skin irritation. This summary is not an SDS, always read the supplier safety data sheet.

What is the HS code of Heptane-d16?

Heptane-d16 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 Heptane-d16?

CompoundList lists 3 suppliers of Heptane-d16 in Germany and India. Send one free request to get and compare quotes. Your contact details stay private until you accept a quote.

Where can I buy Heptane-d16 in India?

1 supplier in India list Heptane-d16 on CompoundList. Filter the suppliers list by country and send a request to compare prices, grades and delivery times.

What is the price of Heptane-d16?

Suppliers quote Heptane-d16 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

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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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