百里醌

Description

Thymoquinone · CAS 490-91-5 · C10H12O2. UNII O60IE26NUF. Boiling Point: 230.00 to 232.00 °C. @ 760.00 mm Hg; Melting Point: 44 - 45 °C; LogP: 2.20.

Identification

CAS Registry Number	490-91-5
PubChem CID	10281
Molecular formula	C10H12O2
IUPAC name	2-methyl-5-propan-2-ylcyclohexa-2,5-diene-1,4-dione
UNII (FDA)	O60IE26NUF

Computed Descriptors

Molecular Weight	164.20
XLogP3	2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	164.083729621
Monoisotopic Mass	164.083729621
Topological Polar Surface Area	34.1
Heavy Atom Count	12
Formal Charge	0

Physical & Chemical Properties

Boiling Point	230.00 to 232.00 °C. @ 760.00 mm Hg
Melting Point	44 - 45 °C
LogP	2.20
LogP	2.2

Physical description & handling notes

• Solid
• 135.93 Ų [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
• 130.92 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
• 138.66 Ų [M+K]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
• 126.19 Ų [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

GHS Hazard Classification

Reported hazard statements	H302 (100%), H315 (97.9%), H319 (97.9%), H335 (95.7%)

Documented Uses

• 2,5-Cyclohexadiene-1,4-dione, 2-methyl-5-(1-methylethyl)-: ACTIVE
• Thymoquinone is a natural compound with widespread protective effects, including anti-oxidative, anti-inflammatory, immunomodulatory, anti-cancer, and anti-microbial. It is able to induce apoptosis, regulate pro- and anti- apopotitic genes, and inhibit cancer metastasis through JNK and p38 activation. Its anti-inflammatory effects are attributed to its inhibition of inflammatory cytokines and processes, including pathways associated with 5-LO, COX, and PGD2.

Synonyms

Thymoquinone; 490-91-5; 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; NSC-2228; O60IE26NUF; DTXSID9060079; CHEBI:113532; RefChem:6310

Frequently Asked Questions

What are the CAS number and molecular formula of Thymoquinone?

CAS 490-91-5; molecular formula C10H12O2; molecular weight — g/mol.

What other names is Thymoquinone known by?

Thymoquinone, 490-91-5, 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)-.

Is Thymoquinone classified as hazardous?

Hazard statements reported: H302, H315, H319, H335.

What are the key physical properties of Thymoquinone?

Boiling Point: 230.00 to 232.00 °C. @ 760.00 mm Hg; Melting Point: 44 - 45 °C; LogP: 2.20; LogP: 2.2.

Facts on this page are taken from PubChem (US National Library of Medicine) and Wikidata. Grade-specific data — assay, moisture, particle size, packaging, shelf life — is issued per batch on the COA and is not published here.