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Cas Database |
| Name |
Thymoquinone |
EINECS | 207-721-1 |
| CAS No. | 490-91-5 | Density | 1.065 g/cm3 |
| PSA | 34.14000 | LogP | 1.66690 |
| Solubility | N/A | Melting Point |
45-47 ºC(lit.) |
| Formula | C10H12 O2 | Boiling Point | 232 ºC at 760 mmHg |
| Molecular Weight | 164.204 | Flash Point | 103.9 ºC |
| Transport Information | N/A | Appearance | orange to brown crystals |
| Safety | Poison by intraperitoneal route. When heated to decomposition it emits acrid smoke and fumes. | Risk Codes | 22-36/37/38 |
| Molecular Structure |
|
Hazard Symbols |
 Xn
|
| Synonyms |
p-Mentha-3,6-diene-2,5-dione(6CI,7CI,8CI); 2-Isopropyl-5-methyl-1,4-benzoquinone; 2-Isopropyl-5-methyl-p-benzoquinone;2-Isopropyl-5-methylbenzoquinone; 2-Methyl-5-isopropyl-1,4-benzoquinone;2-Methyl-5-isopropyl-p-benzoquinone; 5-Isopropyl-2-methyl-1,4-benzoquinone;5-Isopropyl-2-methyl-p-benzoquinone; NSC 2228; Thymoquinon; Thymoquinone;p-Cymene-2,5-dione |
Article Data | 96 |
Thymoquinone Synthetic route
- 145674-57-3
3-isopropyl-4,4-dimethoxy-6-methyl-cyclohexa-2,5-dienone
- 490-91-5
thymoquinone
| Conditions | Yield |
|---|---|
| With hydrogenchloride | 100% |
| Conditions | Yield |
|---|---|
| With [N,N'-bis(salicylidene)ethane-1,2-diaminato]cobalt(II); oxygen In N,N-dimethyl-formamide | 93% |
| With oxygen; salcomine In N,N-dimethyl-formamide for 9h; Ambient temperature; | 79% |
| With perchloric acid; lead dioxide In acetic acid at 25℃; | 60% |
| Conditions | Yield |
|---|---|
| With oxygen; salcomine In N,N-dimethyl-formamide Ambient temperature; | 90% |
| With Oxone In methanol; water at 20℃; for 0.5h; Catalytic behavior; Reagent/catalyst; | 32% |
| With sulfuric acid; water Oxydation mit Braunstein; |
| Conditions | Yield |
|---|---|
| With benzeneseleninic acid In dichloromethane for 2h; Ambient temperature; | A 82% B 7% C n/a |
| Conditions | Yield |
|---|---|
| With benzeneseleninic acid In dichloromethane for 2h; Ambient temperature; | A 75% B 19% C n/a |
- 89-83-8
thymol
A
- 490-91-5
thymoquinone
B
- 98268-32-7
2-(4-hydroxy-5-isopropyl-2-methylphenyl)-6-isopropyl-3-methyl-1,4-benzoquinone
C
- 98268-34-9
3-hydroxy-5,5'-diisopropyl-2,2'-dimethyl-4,4'-diphenoquinone
| Conditions | Yield |
|---|---|
| With oxygen; copper dichloride In ethanol at 60℃; for 48h; Product distribution; var. solvents; | A 25% B 65% C 10% |
| With oxygen; copper dichloride In ethanol at 60℃; for 48h; | A 25% B 65% C 10% |
| Conditions | Yield |
|---|---|
| With phosphomolybdic acid; dihydrogen peroxide In acetic acid at 30℃; for 5h; | A 64% B 13.5 % Chromat. |
| With phosphomolybdic acid; dihydrogen peroxide In acetic acid at 30℃; for 5h; Further byproducts given; | A 64 % Chromat. B 13.2% |
| With dihydrogen peroxide; methyltrioxorhenium(VII) In acetic acid at 40℃; for 2h; | A 4% B 8% |
| Conditions | Yield |
|---|---|
| With 3-chloro-benzenecarboperoxoic acid In chloroform for 3h; Ambient temperature; | A 50.2% B 25.5% |
| Conditions | Yield |
|---|---|
| With 3-chloro-benzenecarboperoxoic acid In chloroform for 3h; Ambient temperature; | A 47% B 30% |
| With 3-chloro-benzenecarboperoxoic acid In chloroform for 3h; Ambient temperature; | A 47% B 30% |
- 499-75-2
carvacrol
A
- 490-91-5
thymoquinone
- 95475-28-8, 106623-23-8, 113159-72-1
3,10-dihydroxy-6,12-di-iso-propyl-3,10-dimethyltricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione
| Conditions | Yield |
|---|---|
| With o-iodophenylacetic acid; 3-chloro-benzenecarboperoxoic acid In dichloromethane at 20℃; for 3h; Inert atmosphere; | A 37% B 10% C 32% |
Thymoquinone Chemical Properties
Product Name: Thymoquinone (CAS NO.490-91-5)
Molecular Formula: C10H12O2
Molecular Weight: 164.2g/mol
Mol File: 490-91-5.mol
Einecs: 207-721-1
Appearance: Orange to brown crystals
Melting Point: 45-47 °C(lit.)
Boiling point: 232 °C at 760 mmHg
Flash Point: 103.9 °C
Density: 1.065 g/cm3
Surface Tension: 35.8 dyne/cm
Enthalpy of Vaporization: 46.87 kJ/mol
Vapour Pressure: 0.0603 mmHg at 25°C
XLogP3-AA: 2
H-Bond Donor: 0
H-Bond Acceptor: 2
Product Categories: Anthraquinones, Hydroquinones and Quinones; Benzoquinones
Thymoquinone Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LD50 | intraperitoneal | 10mg/kg (10mg/kg) | Arzneimittel-Forschung. Drug Research. Vol. 15, Pg. 1227, 1965. |
Thymoquinone Consensus Reports
Reported in EPA TSCA Inventory.
Thymoquinone Safety Profile
Poison by intraperitoneal route. When heated to decomposition it emits acrid smoke and fumes.
Safety Information of Thymoquinone (CAS NO.490-91-5):
Hazard Codes: Xn
Risk Statements: 22-36/37/38
22: Harmful if swallowed
36: Irritating to the eyes
37: Irritating to the respiratory system
38: Irritating to the skin
Safety Statements: 26-36
26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36: Wear suitable protective clothing
Thymoquinone Specification
Thymoquinone ,its CAS NO. is 490-91-5,the synonyms is 2,5-Cyclohexadiene-1,4-dione, 5-isopropyl-2-methyl- ; 2-Isopropyl-5-methylbenzo-1,4-quinone ; 2-Isopropyl-5-methylbenzoquinone ; 2-Methyl-5-(1-methylethyl)-2,5-cyclohexadiene-1,4-dione ; 2-Methyl-5-isopropyl-1,4-benzoquinone ; 2-Methyl-5-isopropyl-p-benzoquinone ; 4-dione,2-methyl-5-(1-methylethyl)-5-cyclohexadiene-1 ; 4-dione,5-isopropyl-2-methyl-5-cyclohexadiene-1 .
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