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| CAS No.: | 1125-21-9 |
|---|---|
| Name: | 2-Cyclohexene-1,4-dione,2,6,6-trimethyl- |
| Article Data: | 59 |
| Cas Database | |
| Molecular Structure: | |
|
|
|
| Formula: | C9H12O2 |
| Molecular Weight: | 152.193 |
| Synonyms: | 2,6,6-Trimethyl-2-cyclohexen-1,4-dione;2,6,6-Trimethylcyclohex-2-ene-1,4-dione;3,5,5-Trimethyl-2-cyclohexene-1,4-dione;4-Ketoisophorone;4-Oxo-a-isophorone;4-Oxoisophorone;6-Oxoisophorone;Ketoisophorone;Oxoisophorone;Oxopholone;Oxophorone;keto-Isophorone;Teaketone; |
| EINECS: | 214-406-2 |
| Density: | 1.02 g/cm3 |
| Melting Point: | 26-28 °C(lit.) |
| Boiling Point: | 214.2 °C at 760 mmHg |
| Flash Point: | 84.9 °C |
| Solubility: | N/A |
| Appearance: | clear yellow to orange liquid or low melting solid |
| Hazard Symbols: |
 Xn,  Xi
|
| Risk Codes: | 22-43-36/37/38 |
| Safety: | 26-36/37-37/39 |
| Transport Information: | UN 2811 6.1/PG 3 |
| PSA: | 34.14000 |
| LogP: | 1.50080 |
4-hydroxy-3,5,5-trimethyl-cyclohex-2-enone
2,6,6-trimethyl-2-cyclohexene-1,4-dione
| Conditions | Yield |
|---|---|
| With 2,5-Dimethyl-1,4-benzoquinone In toluene at 80℃; Reagent/catalyst; Solvent; Temperature; | 98.98% |
| With chromium(VI) oxide | |
| With chromium(VI) oxide; sulfuric acid In acetone | |
| With chromic acid | |
| With sodium anthraquinone-2-sulfonate; oxygen In water at 30℃; Irradiation; |
| Conditions | Yield |
|---|---|
| With diisobutyl ketone; oxygen; 1,4-diaza-bicyclo[2.2.2]octane at 40℃; for 5h; | 93% |
| With (5,10,15,20-tetraphenylporphyrinato)manganese(III) chloride; oxygen; triethylamine In 1,2-dimethoxyethane; water for 9h; Ambient temperature; | 92% |
| 62.8% |
| Conditions | Yield |
|---|---|
| With tert.-butylhydroperoxide; cobalt acetylacetonate In acetone at 28℃; for 15h; Solvent; Concentration; Temperature; | 79% |
| With tert.-butylhydroperoxide; bis{rhodium[3,3'-(1,3-phenylene)bis(2,2-dimethylpropanoic acid)]}; water In neat (no solvent) at 20℃; for 24h; Catalytic behavior; Mechanism; Reagent/catalyst; Solvent; Temperature; Sealed tube; regioselective reaction; | 78% |
| With tert.-butylhydroperoxide; bis{rhodium[3,3'-(1,3-phenylene)bis(2,2-dimethylpropanoic acid)]} In water at 20℃; for 24h; Catalytic behavior; Concentration; Temperature; Solvent; Time; | 78% |
3,5,5-trimethylcyclohex-3-en-1-one
A
3,5,5-Trimethylcyclohex-2-en-1-one
B
2,6,6-trimethyl-2-cyclohexene-1,4-dione
C
4-hydroxy-3,5,5-trimethyl-cyclohex-2-enone
| Conditions | Yield |
|---|---|
| With Tri-n-octylamine; sodium tungstate (VI) dihydrate; phosphoric acid; dihydrogen peroxide In water at 70℃; for 2h; pH=1.5 - 2; Temperature; Reagent/catalyst; | A 8% B 24% C 67% |
| With Tri-n-octylamine; sodium tungstate (VI) dihydrate; phosphoric acid; dihydrogen peroxide In water at 90℃; for 2h; pH=1.5 - 2; Catalytic behavior; Reagent/catalyst; Temperature; | A 15% B 46% C 16% |
| With sodium tungstate (VI) dihydrate; phosphoric acid; dihydrogen peroxide In water at 80℃; for 2h; pH=1.5 - 2; Temperature; | A 22% B 5% C 13% |
| With oxygen; triethylamine; iron tetrasulfophthalocyanine-TiO2 In dimethyl sulfoxide at 60℃; under 1500.12 Torr; for 24h; | A 10 % Chromat. B 57 % Chromat. C 21 % Chromat. |
3,5,5-Trimethylcyclohex-2-en-1-one
A
2,6,6-trimethyl-2-cyclohexene-1,4-dione
B
2,3,6,7-tetrahydro-2,2,6,6-tetramethylanthracene-1,4,5,8-tetrone
| Conditions | Yield |
|---|---|
| With potassium dichromate; air; phosphomolybdic acid; copper(II) sulfate at 90 - 95℃; for 100h; | A 56% B n/a |
| With potassium dichromate; air; phosphpmolybdic acid; copper(II) sulfate at 90 - 95℃; for 100h; basic treatment during workup; | |
| With potassium dichromate; phosphomolybdic acid; oxygen; copper(II) sulfate 1. 100 deg C, 100 hours; Multistep reaction; |
(S)-4-Hydroxy-3,5,5-trimethyl-4-(toluene-4-sulfonylmethyl)-cyclohex-2-enone
2,6,6-trimethyl-2-cyclohexene-1,4-dione
| Conditions | Yield |
|---|---|
| With caesium carbonate In acetonitrile at 20℃; for 0.3h; | 54% |
3,5,5-Trimethylcyclohex-2-en-1-one
A
isophorone oxide
B
2,6,6-trimethyl-2-cyclohexene-1,4-dione
C
4-hydroxy-3,5,5-trimethyl-cyclohex-2-enone
| Conditions | Yield |
|---|---|
| With [2,2]bipyridinyl; silver(I) acetate; lithium perchlorate In water; acetonitrile electrochemical oxidation; | |
| With N-hydroxyphthalimide; oxygen at 60℃; for 10h; |
9-hydroxymegastigma-4,7-dien-3-one
A
3,5,5-Trimethylcyclohex-2-en-1-one
B
2,6,6-trimethyl-1,4-cyclohexanedione
C
2,6,6-trimethyl-2-cyclohexene-1,4-dione
D
4-(But-2-enylidene)-3,5,5-trimethylcyclohex-2-enone
| Conditions | Yield |
|---|---|
| In water Heating; pH=1; |
alpha-ionone
A
dehydrovomifoliol
B
2,6,6-trimethyl-2-cyclohexene-1,4-dione
C
3,5,5-trimethyl-4-[(E)-3-oxo-1-butenyl]-2-cyclohexen-1-one
| Conditions | Yield |
|---|---|
| With t-butyl chromate In tert-butyl alcohol; benzene at 60℃; | A 700 mg B 105 mg C 750 mg |
6,9-dihydroxymegastigma-4,7-dien-3-one
A
3,5,5-Trimethylcyclohex-2-en-1-one
B
2,3,5-trimethylphenol
C
2,6,6-trimethyl-2-cyclohexene-1,4-dione
| Conditions | Yield |
|---|---|
| Heating; pH=1; |
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Molecular Structure of 2-Cyclohexene-1,4-dione,2,6,6-trimethyl- (CAS NO.1125-21-9):
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IUPAC Name: 2,6,6-Trimethylcyclohex-2-ene-1,4-dione
Empirical Formula: C9H12O2
EINECS: 214-406-2
Molecular Weight: 152.1904
Surface Tension: 30.8 dyne/cm
Density: 1.02 g/cm3
Flash Point: 84.9 °C
Enthalpy of Vaporization: 45.05 kJ/mol
Boiling Point: 214.2 °C at 760 mmHg
Vapour Pressure: 0.158 mmHg at 25 °C
Index of Refraction: 1.469
Melting Point: 26-28 °C(lit.)
Product Categories: ketone Flavor
Hazard Codes: 
Xn,
Xi
Risk Statements: 22-43-36/37/38
R22:Harmful if swallowed.
R43:May cause sensitization by skin contact.
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36/37-37/39
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36/37:Wear suitable protective clothing and gloves.
S37/39:Wear suitable gloves and eye/face protection.
RIDADR: UN 2811 6.1/PG 3
WGK Germany: 3
Essence of 2-Cyclohexene-1,4-dione,2,6,6-trimethyl- (CAS NO.1125-21-9) can be used in preparation of ingredients must not exceed the maximum allowable GB 2760 in use and the maximum allowable residue.
2-Cyclohexene-1,4-dione,2,6,6-trimethyl- ,with CAS number of 1125-21-9,can be called 2,2,6-trimethyl-2-cyclohexene-1,4-dione (cetoisophorone) ; 2,2,6-trimethylcyclohex-2-en-1,4-dione (4-oxo-isophorone) ; 2,6,6-Trimethy-2-cyclohexene-1,4-dione (4-oxoisophorone) ; 2,6,6-trimethyl-2-cyclohexene-4-dione ; 2,6,6-trimethylcyclohex- ; 2,6,6-trimethylcyclohex-2-ene ; 2-Cyclohexen-1,4-dione, 2,6,6-trimethyl ; 2-Cyclohexene-1,4-dione, 2,6,6-trimethyl- . 2-Cyclohexene-1,4-dione,2,6,6-trimethyl- (CAS NO.1125-21-9) is a clear yellow to orange liquid or low melting solid,can be used for preparation of tobacco flavor and beverage flavors.
