Thymoquinone - ≥99% , CAS No.490-91-5

CAS: 490-91-5 Cat. No.: T115128 Peso molecular: 164.2 Número EC: 207-721-1 PubChem CID: 10281
Disponible para pedir
GRADE & PURITY ≥99%
Synonyms
InChI=1/C10H12O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6H,1-3H | 2-Isopropyl-5-methylcyclohexa-2,5-diene-1,4-dione | p-Mentha-3,6-diene-2,5-dione | 5-Isopropyl-2-methyl-2,5-Cyclohexadiene-1,4-dione | AKOS003368628 | EINECS 207-721-1 | THYMOQUINONE [WHO-DD] | 5
Storage
Room temperature
Shipped In
Normal
 ·  off list, applied to all prices below.
Size
Estado
Price
Qty
1g
T115128-1g
7

11,90US$

17,90US$
Guardar 6,00 US$ (33.52%)
5g
T115128-5g
5

40,90US$

61,90US$
Guardar 21,00 US$ (33.93%)
10g
T115128-10g
3

80,90US$

121,90US$
Guardar 41,00 US$ (33.63%)
25g
T115128-25g
6

178,90US$

268,90US$
Guardar 90,00 US$ (33.47%)
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🧪

Why this grade

≥99% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

🌡

Storage & shipping

Room temperature Ships Normal Check lot-specific COA for exact specifications.

📋

Quality documents

SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.

📚

Literature proof

Cited in 7 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Descripción general

Thymoquinone (TQ), also known as 2-isopropyl-5-methyl-1, 4-benzoquinone, is present in a crystalline triclinic form. It is the bioactive constituent of the volatile oil of black seed. TQ exhibits anti-inflammatory, antioxidant and anti-neoplastic effects both in vitro and in vivo.
Thymoquinone has been used as an inhibitor of Escherichia coli ATP synthase and cell growth. It is also used as a drug against lower limb ischemia-reperfusion injury of sciatic nerve and femoral muscle.

Specifications

Sinónimos
InChI=1/C10H12O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6H, 1-3H | 2-Isopropyl-5-methylcyclohexa-2, 5-diene-1, 4-dione | p-Mentha-3, 6-diene-2, 5-dione | 5-Isopropyl-2-methyl-2, 5-Cyclohexadiene-1, 4-dione | AKOS003368628 | EINECS 207-721-1 | THYMOQUINONE [WHO-DD] | 5
Especificaciones y pureza
≥99%
Condiciones de almacenamiento de almacenamiento
Room temperature
Enviado en
Normal
Pureza
≥99%
Nombres e identificadores
Pubchem Sid488181104
Pubchem Sid Urlhttps://pubchem.ncbi.nlm.nih.gov/substance/488181104
Sonrisas canónicasCC1=CC(=O)C(=CC1=O)C(C)C
IUPAC Name2-methyl-5-propan-2-ylcyclohexa-2,5-diene-1,4-dione
InChIKeyKEQHJBNSCLWCAE-UHFFFAOYSA-N
INCHI1S/C10H12O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6H,1-3H3
Isómeros SMILES CC1=CC(=O)C(=CC1=O)C(C)C
WGK Alemania 3
RTECS GU5330000
PubChem CID 10281
Peso molecular 164.2
Reaxy-Rn 1939047

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

Download SDS →

✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

Look up COA →

📊 Datasheet

Quick-reference summary of product specifications and applications.

View datasheet →

🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

View spec sheet →

Advanced Data

Taxonomic Classification

Taxonomy Tree

KingdomOrganic compounds
SuperclassOrganic oxygen compounds
ClaseOrganooxygen compounds
SubclassCarbonyl compounds
Intermediate Tree Nodes Ketones - Cyclic ketones - Quinones - Benzoquinones
Direct ParentP-benzoquinones
Alternative Parents Organic oxides  Hydrocarbon derivatives  
Molecular FrameworkAliphatic homomonocyclic compounds
Substituents P-benzoquinone - Organic oxide - Hydrocarbon derivative - Aliphatic homomonocyclic compound
DescripciónThis compound belongs to the class of organic compounds known as p-benzoquinones. These are benzoquinones where the two C=O groups are attached at the 1- and 4-positions, respectively.
External Descriptors Not available
Estructura 3D
Modelo de Estructura Química Interactiva





Objetivos asociados (humanos)
ACHE Tclin Acetylcholinesterase (18204 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
EEF2K Tchem Serine/threonine-protein kinase EEF2K (1246 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CCRF-CEM (65223 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HL-60 (67320 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HT-29 (80576 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MCF7 (126967 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
OVCAR-8 (47708 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PC-3 (62116 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ADR5000 cell line (115 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HCT-116 (91556 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HFF (3142 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HepG2 (196354 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
A2780 (11979 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HeLa (62764 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PLK3 Tchem Serine/threonine-protein kinase PLK3 (1916 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PLK2 Tchem Serine/threonine-protein kinase PLK2 (1028 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SLCO1B3 Tchem Solute carrier organic anion transporter family member 1B3 (2517 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HEK-293T (167025 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Objetivos asociados (no humanos)
Leishmania infantum (5912 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Plasmodium falciparum (966862 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Leishmania tropica (461 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Human betaherpesvirus 5 (5122 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Trichoplusia ni (986 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Rattus norvegicus (775804 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
botA Botulinum neurotoxin type A (1303 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
BCHE Cholinesterase (8742 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Coptotermes formosanus (677 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mecanismos de acción
Certificados (CoA, COO, BSE/TSE y tabla de análisis)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

7 results found

Lot NumberCertificate TypeFechaArticulo
D2601086Certificate of AnalysisApr 09, 2026 T115128
D2601085Certificate of AnalysisApr 09, 2026 T115128
F2213296Certificate of AnalysisMar 18, 2026 T115128
F2213299Certificate of AnalysisMar 18, 2026 T115128
F2213300Certificate of AnalysisMar 18, 2026 T115128
F2213352Certificate of AnalysisMar 18, 2026 T115128
I2420042Certificate of AnalysisMar 26, 2022 T115128
Propiedades químicas y físicas
Punto de inflamación (°F)103 °C
Punto de inflamación (°C)103°C
Punto de ebullición (°C)232°C
Punto de fusión (°C)46°C
Peso molecular164.200 g/mol
XLogP32.000
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass164.084 Da
Monoisotopic Mass164.084 Da
Topological Polar Surface Area34.100 Ų
Heavy Atom Count12
Formal Charge0
Complexity293.000
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
The total count of all stereochemical bonds0
Covalently-Bonded Unit Count1
Citations of This Product
Referencias
1. Jing-Jing Liu, Zhan-Yi Wang, Bin-Bin Jiang, Shu-Qin Gao, Ying-Wu Lin.  (2023)  Protective effect of thymoquinone on glycation of human myoglobin induced by d-ribose.  INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES,      [PMID:37741485] [10.1016/j.ijbiomac.2023.127016]
2. Feixu Mo, Xianfeng Hu, Yi Ding, Rongyu Li, Youhua Long, Xiaomao Wu, Ming Li.  (2021)  Naturally produced magnolol can significantly damage the plasma membrane of Rhizoctonia solani.  PESTICIDE BIOCHEMISTRY AND PHYSIOLOGY,      [PMID:34446208] [10.1016/j.pestbp.2021.104942]
3. Xu Huan, Liu Bing, Xiao Zhen, Zhou Meiling, Ge Lin, Jia Fan, Liu Yanling, Jin Hongshan, Zhu Xiuliang, Gao Jian, Akhtar Javed, Xiang Bai, Tan Ke, Wang Guanyu.  (2021)  Computational and Experimental Studies Reveal That Thymoquinone Blocks the Entry of Coronaviruses Into In Vitro Cells.  Infectious Diseases and Therapy,  10  (1): (483-494).  [PMID:33532909] [10.1007/s40121-021-00400-2]
4. Xiao Tu, Chenxi Duan, Siwei Wu, Shengli Fu, Jianmin Ye.  (2021)  Identification of plumbagin as an effective chemotherapeutic agent for treatment of Gyrodactylus infections.  AQUACULTURE,      [PMID:] [10.1016/j.aquaculture.2021.736372]
5. Kaitong Jia, Lei Wu, Ziru Li, Tian Wei, Tingting Fan, Guiran Xiao.  (2025)  Thymoquinone Ameliorates Gut Epithelial Injury by Suppressing the JNK Signaling Pathway Based on Its Anti-Oxidant Property.  Food Science & Nutrition,  13  (4): (e70113).  [PMID:40129997] [10.1002/fsn3.70113]
6. Wei-Wei Zheng, Jia-Xuan Ding, Yang-Xin Liang, Ling Ye.  (2025)  Hydroxypropyl‑β‑cyclodextrin/thymoquinone inclusion complex inhibits non‑small cell lung cancer progression through NF‑κB‑mediated ferroptosis.  ONCOLOGY REPORTS,  54  (6): (1-14).  [PMID:40970359] [10.3892/or.2025.8990]
7. Jing-Jing Liu, Si-Dian Miao, Zhan-Yi Wang, Ya-Han Zhu, Bin-Bin Jiang, Shuang-Shuang Long, Shu-Qin Gao, Ying-Wu Lin.  (2026)  Inhibition of d-ribose-induced glycation of metalloprotein human myoglobin by bioactive quinones.  SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,      [PMID:] [10.1016/j.saa.2026.127817]
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