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Name	2,6,6-Trimethyl-2-cyclohexene-1,4-dione	EINECS	214-406-2
CAS No.	1125-21-9	Density	1.02 g/cm³
PSA	34.14000	LogP	1.50080
Solubility	N/A	Melting Point	26-28 °C(lit.)
Formula	C₉H₁₂O₂	Boiling Point	214.2 °C at 760 mmHg
Molecular Weight	152.193	Flash Point	84.9 °C
Transport Information	UN 2811 6.1/PG 3	Appearance	clear yellow to orange liquid or low melting solid
Safety	26-36/37-37/39	Risk Codes	22-43-36/37/38
Molecular Structure		Hazard Symbols	Xn, Xi
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;	Article Data	59

2,6,6-Trimethyl-2-cyclohexene-1,4-dione Synthetic route

: 14203-59-9
4-hydroxy-3,5,5-trimethyl-cyclohex-2-enone

: 1125-21-9
2,6,6-trimethyl-2-cyclohexene-1,4-dione

Conditions

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;

: 471-01-2
3,5,5-trimethylcyclohex-3-en-1-one

: 1125-21-9
2,6,6-trimethyl-2-cyclohexene-1,4-dione

Conditions

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%

: 78-59-1
3,5,5-Trimethylcyclohex-2-en-1-one

: 1125-21-9
2,6,6-trimethyl-2-cyclohexene-1,4-dione

Conditions

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%

: 471-01-2
3,5,5-trimethylcyclohex-3-en-1-one

A: 78-59-1
3,5,5-Trimethylcyclohex-2-en-1-one

B: 1125-21-9
2,6,6-trimethyl-2-cyclohexene-1,4-dione

C: 14203-59-9
4-hydroxy-3,5,5-trimethyl-cyclohex-2-enone

Conditions

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.

: 78-59-1
3,5,5-Trimethylcyclohex-2-en-1-one

A: 1125-21-9
2,6,6-trimethyl-2-cyclohexene-1,4-dione

B: 96493-78-6
2,3,6,7-tetrahydro-2,2,6,6-tetramethylanthracene-1,4,5,8-tetrone

Conditions

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;

: 518316-69-3
(S)-4-Hydroxy-3,5,5-trimethyl-4-(toluene-4-sulfonylmethyl)-cyclohex-2-enone

: 1125-21-9
2,6,6-trimethyl-2-cyclohexene-1,4-dione

Conditions

Conditions	Yield
With caesium carbonate In acetonitrile at 20℃; for 0.3h;	54%

: 78-59-1
3,5,5-Trimethylcyclohex-2-en-1-one

A: 10276-21-8
isophorone oxide

B: 1125-21-9
2,6,6-trimethyl-2-cyclohexene-1,4-dione

C: 14203-59-9
4-hydroxy-3,5,5-trimethyl-cyclohex-2-enone

Conditions

Conditions	Yield
With [2,2]bipyridinyl; silver(I) acetate; lithium perchlorate In water; acetonitrile electrochemical oxidation;
With N-hydroxyphthalimide; oxygen at 60℃; for 10h;

: 896107-70-3
9-hydroxymegastigma-4,7-dien-3-one

A: 78-59-1
3,5,5-Trimethylcyclohex-2-en-1-one

B: 20547-99-3
2,6,6-trimethyl-1,4-cyclohexanedione

C: 1125-21-9
2,6,6-trimethyl-2-cyclohexene-1,4-dione

D: 13215-88-8
4-(But-2-enylidene)-3,5,5-trimethylcyclohex-2-enone

E: megastigmatrienone

Conditions

Conditions	Yield
In water Heating; pH=1;

...Expand

: 127-41-3
alpha-ionone

A: 15764-81-5
dehydrovomifoliol

B: 1125-21-9
2,6,6-trimethyl-2-cyclohexene-1,4-dione

C: 79734-43-3
3,5,5-trimethyl-4-[(E)-3-oxo-1-butenyl]-2-cyclohexen-1-one

Conditions

Conditions	Yield
With t-butyl chromate In tert-butyl alcohol; benzene at 60℃;	A 700 mg B 105 mg C 750 mg

: 23526-45-6, 24427-77-8, 50763-72-9, 50763-73-0
6,9-dihydroxymegastigma-4,7-dien-3-one

A: 78-59-1
3,5,5-Trimethylcyclohex-2-en-1-one

B: 697-82-5
2,3,5-trimethylphenol

C: 1125-21-9
2,6,6-trimethyl-2-cyclohexene-1,4-dione

Conditions

Conditions	Yield
Heating; pH=1;

2,6,6-Trimethyl-2-cyclohexene-1,4-dione Chemical Properties

Molecular Structure of 2-Cyclohexene-1,4-dione,2,6,6-trimethyl- (CAS NO.1125-21-9):

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

2,6,6-Trimethyl-2-cyclohexene-1,4-dione Safety Profile

Hazard Codes: Harmful Xn, Irritant 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

2,6,6-Trimethyl-2-cyclohexene-1,4-dione Standards and Recommendations

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.

2,6,6-Trimethyl-2-cyclohexene-1,4-dione Specification

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.

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