Thymoquinone

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Names

[ CAS No. ]:
490-91-5

[ Name ]:
Thymoquinone

[Synonym ]:
5-Isopropyl-2-methyl-1,4-benzoquinone
2-isopropyl-5-methyl-para-benzoquinone
2-methyl-5-(propan-2-yl)cyclohexa-2,5-diene-1,4-dione
2,5-Cyclohexadiene-1,4-dione, 2-methyl-5- (1-methylethyl)-
MFCD00001602
p-Cymene-2,5-dione
Thymoquinone
2-Isopropyl-5-methylcyclohexa-2,5-diene-1,4-dione
Thymoquinon
2-Isopropyl-5-methyl-1,4-benzoquinone
2-isopropyl-5-methylbenzo-1,4-quinone
2-Isopropyl-5-methylbenzoquinone
2-Methyl-5-iso-propylbenzoquinone
2,5-Cyclohexadiene-1,4-dione, 2-methyl-5-(1-methylethyl)-
2-isopropyl-5-methyl-p-benzoquinone
2-methyl-5-isopropyl-1,4-benzoquinone
p-Mentha-3,6-diene-2,5-dione
EINECS 207-721-1

Chemical & Physical Properties

[ Density]:
1.1±0.1 g/cm3

[ Boiling Point ]:
232.0±15.0 °C at 760 mmHg

[ Melting Point ]:
167 ºC

[ Molecular Formula ]:
C₁₀H₁₂O₂

[ Molecular Weight ]:
164.201

[ Flash Point ]:
103.9±0.0 °C

[ Exact Mass ]:
164.083725

[ PSA ]:
34.14000

[ LogP ]:
2.33

[ Vapour Pressure ]:
0.1±0.5 mmHg at 25°C

[ Index of Refraction ]:
1.505

[ Storage condition ]:
2~8°C

[ Water Solubility ]:
Very slightly soluble (0.82 g/L) (25 ºC)

MSDS

Click to get detail MSDS

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :: GU5330000

CHEMICAL NAME :: 2,5-Cyclohexadiene-1,4-dione, 2-methyl-5-(1-methylethyl)-

CAS REGISTRY NUMBER :: 490-91-5

BEILSTEIN REFERENCE NO. :: 1939047

LAST UPDATED :: 199701

DATA ITEMS CITED :: 3

MOLECULAR FORMULA :: C10-H12-O2

MOLECULAR WEIGHT :: 164.22

WISWESSER LINE NOTATION :: L6V DVJ B1 EY1&1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Intraperitoneal

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 10 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

MUTATION DATA

TYPE OF TEST :: Mutation in microorganisms

TEST SYSTEM :: Bacteria - Salmonella typhimurium

DOSE/DURATION :: 20 nmol/plate

REFERENCE :: MUREAV Mutation Research. (Elsevier Science Pub. B.V., POB 211, 1000 AE Amsterdam, Netherlands) V.1- 1964- Volume(issue)/page/year: 347,37,1995

Safety Information

[ Symbol ]:

GHS07

[ Signal Word ]:
Warning

[ Hazard Statements ]:
H302-H315-H319-H335

[ Precautionary Statements ]:
P261-P305 + P351 + P338

[ Personal Protective Equipment ]:
dust mask type N95 (US);Eyeshields;Gloves

[ Hazard Codes ]:
Xn: Harmful;

[ Risk Phrases ]:
R22

[ Safety Phrases ]:
S26-S36

[ RIDADR ]:
NONH for all modes of transport

[ WGK Germany ]:
3

[ RTECS ]:
GU5330000

[ HS Code ]:
2914690090

Precursor & DownStream

Precursor

5-Isopropyl-2-methylphenol
Thymol
4-amino-2-isopropyl-5-methylphenol
Thymohydroquinone
p-cymene
2-isopropyl-5-methyl-p-benzoquinone dioxime
Phenol,4-amino-5-methyl-2-(1-methylethyl)-, hydrochloride (1:1)
2-METHYL-5-ISOPROPYLANILINE

DownStream

Thymol
2,5-Dibromo-3-isopropyl-6-methylbenzoquinone
2,5-Cyclohexadiene-1,4-dione,3-bromo-2-methyl-5-(1-methylethyl)-
Poloxime
1,4-dimethoxy-2-methyl-5-propan-2-ylbenzene
3,6-Dihydroxy-p-mentha-3,6(1)-diene-2,5-dione
Thymohydroquinone
benzene

Customs

[ HS Code ]: 2914690090

[ Summary ]:
2914690090 other quinones。Supervision conditions:None。VAT:17.0%。Tax rebate rate:9.0%。MFN tariff:5.5%。General tariff:30.0%

Articles

Thymoquinone Pretreatment Overcomes the Insensitivity and Potentiates the Antitumor Effect of Gemcitabine Through Abrogation of Notch1, PI3K/Akt/mTOR Regulated Signaling Pathways in Pancreatic Cancer.

Dig. Dis. Sci. 60 , 1067-80, (2015)

The gemcitabine-insensitivity remains the main challenge for pancreatic cancer treatment. Thymoquinone, the predominant bioactive ingredient of Nigella sativa, has been shown to possess promising anti...

Thymoquinone restores radiation-induced TGF-β expression and abrogates EMT in chemoradiotherapy of breast cancer cells.

J. Cell Physiol. 230(3) , 620-9, (2015)

Radiotherapy remains a prime approach to adjuvant therapies in patients with early and advanced breast cancer. In spite of therapeutic success, metastatic progression in patients undergoing therapy, l...

Evaluation of Antioxidant and Antibacterial Potentials of Nigella sativa L. Suspension Cultures under Elicitation.

Biomed Res. Int. 2015 , 708691, (2015)

Nigella sativa L. (family Ranunculaceae) is an annual herb of immense medicinal properties because of its major active components (i.e., thymoquinone (TQ), thymohydroquinone (THQ), and thymol (THY)). ...

thymoquinone dioxime
2-Tert-butyl-5-cyclopropoxy-N,N-dimethylpyridin-4-amine
4-Cyclopropoxy-3-isopropylbenzoic acid
2-Cyclopropoxy-5-ethylaniline
furan-2-yl(5H-pyrrolo[3,4-d]pyrimidin-6(7H)-yl)methanone
3-Hydroxy-5-methoxybenzenesulfonamide
2-Cyclopropoxy-6-iodo-N,N-dimethylaniline
2-Tert-butyl-6-cyclopropoxyaniline
3-Chloro-5-cyclopropoxy-N,N-dimethylpyridin-2-amine
3-(Cyclopropylmethoxy)-4-(methylthio)phenol
2-Tert-butyl-3-cyclopropoxypyridine-4-sulfonamide

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