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| CAS No.: | 490-91-5 |
|---|---|
| Name: | THYMOQUINONE |
| Molecular Structure: | |
|
|
|
| Formula: | C10H12 O2 |
| Molecular Weight: | 164.204 |
| 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 |
| EINECS: | 207-721-1 |
| Density: | 1.065 g/cm3 |
| Melting Point: | 45-47 ºC(lit.) |
| Boiling Point: | 232 ºC at 760 mmHg |
| Flash Point: | 103.9 ºC |
| Appearance: | orange to brown crystals |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 22-36/37/38 |
| Safety: | Poison by intraperitoneal route. When heated to decomposition it emits acrid smoke and fumes. |
| PSA: | 34.14000 |
| LogP: | 1.66690 |
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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% |
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Chemistry
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
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. |
Consensus Reports
Reported in EPA TSCA Inventory.
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
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 .