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Aldehydes and ketones

Thymoquinone

Also known as Thymoquinon, p-Cymene-2,5-dione, p-Mentha-3,6-diene-2,5-dione

CAS 490-91-5Formula C10H12O2Molar mass 164.20 g/molEC 207-721-1
GHS signal word: Warning. Pictograms: Harmful or irritant 60 suppliers listed
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Thymoquinone chemical structure, C10H12O2, CAS 490-91-5
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
490-91-5
Formula
C10H12O2
Molar mass
164.20 g/mol
EC number
207-721-1
HS code
291469
Category
Aldehydes and ketones

What is Thymoquinone?

Plain description, key identifiers and synonyms

Thymoquinone is a member of the class of 1,4-benzoquinones that is 1,4-bezoquinone in which the hydrogens at positions 2 and 5 are replaced by methyl and isopropyl groups, respectively. It is a natural compound isolated from Nigella sativa which has demonstrated promising chemotherapeutic activity. It has a role as an antioxidant, an antidepressant, an antineoplastic agent, an adjuvant, an anti-inflammatory agent, a plant metabolite and a cardioprotective agent.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
2-methyl-5-propan-2-ylcyclohexa-2,5-diene-1,4-dione
CAS number
490-91-5 CAS number cross-checked
EC number
207-721-1
Molecular formula
C10H12O2
UNII
O60IE26NUF
MDL number
MFCD00001602
InChIKey
KEQHJBNSCLWCAE-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6H,1-3H3
SMILES (canonical and isomeric)
CC1=CC(=O)C(=CC1=O)C(C)C

Synonyms

  • Thymoquinon
  • p-Cymene-2,5-dione
  • p-Mentha-3,6-diene-2,5-dione
  • 2,5-Cyclohexadiene-1,4-dione, 2-methyl-5-(1-methylethyl)-
  • 2-Isopropyl-5-methylbenzoquinone
  • 2-Isopropyl-5-methyl-p-benzoquinone
  • 2-methyl-5-propan-2-ylcyclohexa-2,5-diene-1,4-dione
  • 2-methyl-5-(propan-2-yl)cyclohexa-2,5-diene-1,4-dione
  • 2-Methyl-5-isopropyl-p-benzoquinone
  • 2-Isopropyl-5-methyl-1,4-benzoquinone
  • 2-Isopropyl-5-methylcyclohexa-2,5-diene-1,4-dione
  • 5-Isopropyl-2-methyl-1,4-benzoquinone
  • 2-Isopropyl-5-methylbenzo-1,4-quinone
  • 5-Isopropyl-2-methyl-p-benzoquinone
  • 2-Methyl-5-isopropyl-1,4-benzoquinone
  • 2,5-Cyclohexadiene-1,4-dione, 5-isopropyl-2-methyl-
  • 2-Methyl-5-(1-methylethyl)-2,5-cyclohexadiene-1,4-dione
  • 5-Isopropyl-2-methyl-2,5-Cyclohexadiene-1,4-dione
  • thymolquinone
  • 2-methyl-5-(methylethyl)cyclohexa-2,5-diene-1,4-dione
  • Thymoil
  • 4hco
  • p-Mentha-3,5-dione
  • Thymoquinone (Standard)
  • Thymoquinone, >=98%
Show all 32 synonyms
  • DivK1c_006553
  • Thymoquinone, analytical standard
  • 2,4-dione, 5-isopropyl-2-methyl-
  • p-Mentha-3,6-diene-2,5-dione (8CI)
  • 2-Isopropyl-5-methylbenzo-1,4-quinone #
  • 2,4-dione, 2-methyl-5-(1-methylethyl)-
  • Thymoquinone, 2-isopropyl-5-methylbenzo-1,4-quinone

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

No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.

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
164.20 g/molcalc.
Exact mass
164.0837 Dacalc.
LogP (octanol/water)
1.67calc.
Topological polar surface area
34.14 Ųcalc.
Hydrogen bond donors
0calc.
Hydrogen bond acceptors
2calc.
Rotatable bonds
1calc.
Heavy atoms
12calc.
Rings
1calc.
Aromatic rings
0calc.
Fraction sp3 carbons
0.4calc.
Formal charge
0calc.
Stereocentres
0calc.
Lipinski rule of five
Passes (0 violations)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

Murcko scaffold of this chemical, O=C1C=CC(=O)C=C1

O=C1C=CC(=O)C=C1

1 ring, 8 atoms, the Quinone ring system.

738 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

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

Hazard statements

  • H302Harmful if swallowed.
  • H315Causes skin irritation.
  • H319Causes serious eye irritation.
  • H335May cause respiratory irritation.
Precautionary statements (19)
  • P261Avoid breathing dust, fume, gas, mist, vapours or spray.
  • P264Wash skin thoroughly after handling.
  • P264 + P265Wash skin thoroughly after handling. Do not touch eyes.
  • P270Do not eat, drink or smoke when using this product.
  • P271Use only outdoors or in a well-ventilated area.
  • P280Wear protective gloves, protective clothing, eye protection and face protection.
  • P301 + P317If swallowed: Get medical help.
  • 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).
  • P330Rinse mouth.
  • 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.

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

Thymoquinone suppliers

Sponsored listings first, then the documented ranking: membership, verification, replies, completeness, freshness and ratings

All 60 suppliers
30 of 30 offers

Suppliers marked Unclaimed profile have not claimed their profile yet. They are not verified by CompoundList, their offers are price on request and details may have changed, so please confirm them with the supplier. Company representatives can claim a profile with a business email on the company's own website domain. Our team verifies each claim and sends the result by email.

Where suppliers are based

60 suppliers in 12 countries

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Thymoquinone 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

  • adjuvant
  • anti-inflammatory agent
  • antidepressant
  • antimicrobial agent
  • antineoplastic agent
  • antioxidant
  • antiviral agent
  • cardioprotective agent
  • central nervous system drug
  • eukaryotic metabolite
  • metabolite
  • pharmaceutical
  • plant metabolite
  • protective agent
  • psychotropic drug

Regulatory status

Inventories, regulations and trade controls that list this substance

United States

  • TSCA inventory (USA)
    Status: Active in US commerce

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code Thymoquinone is traded under.

HS 2914.69Indicative HS code

Quinones, other

World exports in 2024
$162M
−10.1% vs 2023, imports $157M
2019 to 2024
Top exporters
  1. China32.8%
  2. Netherlands29.3%
  3. Japan13.8%
Top importers
  1. United States23.0%
  2. India * partner reported16.1%
  3. Thailand7.9%

* Partner reported figures, a lower bound.

Reported customs values in USD, not prices.Full trade data

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

Frequently asked questions

Quick answers about Thymoquinone, based on the data on this page

What is Thymoquinone?

Thymoquinone is a member of the class of 1,4-benzoquinones that is 1,4-bezoquinone in which the hydrogens at positions 2 and 5 are replaced by methyl and isopropyl groups, respectively. It is a natural compound isolated from Nigella sativa which has demonstrated promising chemotherapeutic activity.

What is the CAS number of Thymoquinone?

The CAS registry number of Thymoquinone is 490-91-5.

What is the molecular formula and weight of Thymoquinone?

The molecular formula of Thymoquinone is C10H12O2 and its molar mass is 164.20 g/mol.

What is Thymoquinone used for?

Known uses and roles of Thymoquinone include building blocks in research and laboratory, screening compounds in research and laboratory, adjuvant, anti-inflammatory agent, antidepressant and 12 more.

Is Thymoquinone hazardous?

Thymoquinone carries the GHS signal word "Warning". Main hazards: harmful if swallowed, causes skin irritation, causes serious eye irritation. This summary is not an SDS, always read the supplier safety data sheet.

What is the HS code of Thymoquinone?

Thymoquinone is usually classified under HS code 291469 (Quinones, other). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Thymoquinone?

CompoundList lists 60 suppliers of Thymoquinone in United States, China, Germany, United Kingdom and 8 more. Send one free request to get and compare quotes. Your contact details stay private until you accept a quote.

Where can I buy Thymoquinone in India?

2 suppliers in India list Thymoquinone on CompoundList. Filter the suppliers list by country and send a request to compare prices, grades and delivery times.

What is the price of Thymoquinone?

Suppliers quote Thymoquinone 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 Thymoquinone

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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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