CAS No.79-77-6,4-(2,6,6-Trimethyl-1-cyclohexenyl)-3-buten-2-one Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	79-77-6
Name:	4-(2,6,6-Trimethyl-1-cyclohexenyl)-3-buten-2-one
Article Data:	115

Formula:	C₁₃H₂₀O
Molecular Weight:	192.301
Synonyms:	3-Buten-2-one,4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (E)- (8CI);(E)-b-Lonone;trans-b-Lonone;
EINECS:	201-224-3
Density:	0.944 g/cm³
Melting Point:	-49 °C
Boiling Point:	254.816 °C at 760 mmHg
Flash Point:	121.291 °C
Solubility:	Soluble in water (0.11 mg/mI at 20°C).
Hazard Symbols:	Xi,N
Risk Codes:	38-51/53-36
Safety:	61-36/37-26
Transport Information:	UN 3082 9/PG 3
PSA:	17.07000
LogP:	3.65820

Synthetic route

: 62692-61-9
5E-6,10-dimethylundeca-3,5,9-trien-2-one

A: 79-77-6
(E)-β-ionone

B: 127-41-3, 6901-97-9, 14398-36-8, 24190-29-2, 30685-95-1, 31798-12-6, 52340-45-1, 67529-94-6, 67529-95-7
alpha-ionone

Conditions

Conditions	Yield
With hydrogen fluoride at 0 - 5℃; for 0.333333h; Cyclization;	A 98% B 2%

: 22029-76-1, 27008-60-2, 35031-11-9, 53078-25-4, 53108-96-6, 81600-95-5, 81801-17-4, 83348-85-0, 472-80-0
beta-ionol

: 79-77-6
(E)-β-ionone

Conditions

Conditions	Yield
With sodium hydroxide; dipotassium peroxodisulfate; nickel(II) sulphate In dichloromethane; water for 72h; Ambient temperature;	95%
Stage #1: beta-ionol With 7,7-dichlorocyclohepta-1,3,5-triene In dichloromethane; dimethyl sulfoxide at -30℃; for 0.333333h; Swern Oxidation; Inert atmosphere; Stage #2: With triethylamine In dichloromethane; dimethyl sulfoxide at -30 - 20℃; for 0.333333h; Swern Oxidation; Inert atmosphere;	80%
With ruthenium(IV) oxide	78%

: 141-10-6
pseudoionone

: 79-77-6
(E)-β-ionone

Conditions

Conditions	Yield
With C7H13N2O3S(1+)HO4S(1-)Cl0.9Nd0.3 In dichloromethane at 37℃; for 0.75h; Solvent; Temperature; Reagent/catalyst;	94%
With sulfuric acid In nitromethane at 0℃; for 0.25h;	75%
Multi-step reaction with 2 steps 1: 75 percent / CF3CO2H; fluorosulfonic acid / 1 h 2: CF3CO2H; fluorosulfonic acid / 1 h View Scheme

: 2-Methyl-2-[(E)-2-(2,6,6-trimethyl-cyclohex-1-enyl)-vinyl]-[1,3]dithiane

: 79-77-6
(E)-β-ionone

Conditions

Conditions	Yield
With periodic acid In tetrahydrofuran; diethyl ether for 0.1h; Ambient temperature;	93%

: 75-16-1
methylmagnesium bromide

: 141208-06-2
(2E)-N-methoxy-N-methyl-3-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2-propenamide

: 79-77-6
(E)-β-ionone

Conditions

Conditions	Yield
In tetrahydrofuran; toluene at 0 - 20℃; for 20h;	92%

: 917-54-4
methyllithium

: 141208-06-2
(2E)-N-methoxy-N-methyl-3-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2-propenamide

: 79-77-6
(E)-β-ionone

Conditions

Conditions	Yield
In tetrahydrofuran; diethyl ether at 0℃; for 1h;	89%

: 141-10-6
pseudoionone

A: 79-77-6
(E)-β-ionone

B: 127-41-3, 6901-97-9, 14398-36-8, 24190-29-2, 30685-95-1, 31798-12-6, 52340-45-1, 67529-94-6, 67529-95-7
alpha-ionone

Conditions

Conditions	Yield
With sulfuric acid; water In dichloromethane at -20 - 5℃; for 0.916667h; Product distribution / selectivity;	A 88.2% B 0.8%
With sulfuric acid; water In hexane at -20 - 5℃; for 0.916667h; Product distribution / selectivity;	A 88% B 0.6%
With Amberlyst-36 In benzene at 80℃; for 2h;	A 11% B 32%

: 99747-72-5
2,6,6-trimethylcyclohex-1-en-1-yl trifluoromethanesulfonate

: 78-94-4
methyl vinyl ketone

: 79-77-6
(E)-β-ionone

Conditions

Conditions	Yield
With bis(triphenylphosphine)palladium(II)-chloride; triethylamine In N,N-dimethyl-formamide at 75℃; for 18h;	88%

: 14398-32-4
(3E)-4-(2,6,6-trimethyl-1(2)-cyclohexenyl)-3-buten-2-one-ethylene acetal

: 79-77-6
(E)-β-ionone

Conditions

Conditions	Yield
With lithium chloride In water; dimethyl sulfoxide at 90℃; for 6h;	86%

: 141-10-6
pseudoionone

: 79-77-6
(E)-β-ionone

Conditions

Conditions	Yield
With sulfuric acid In diethyl ether; acetic acid at 0℃; for 1.5h;	85%
With sulfuric acid; acetic acid

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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

The 4-(2,6,6-Trimethyl-1-cyclohexenyl)-3-buten-2-one, with the CAS registry number 79-77-6, is also known as (3E)-4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one. It belongs to the product categories of Anti-Proliferative Agents; Antitumor Agents; Carthamus Tinctorius (Safflower Oil); Ephedra Sinica; Aspalathus Linearis (Rooibos Tea); Building Blocks; C13 to C14; Cancer Research; Carbonyl Compounds; Chemical Synthesis; Ginkgo Biloba; Ketones; Nutrition Research; Ocimum Basilicum (Basil); Organic Building Blocks; Phytochemicals by Plant (Food/Spice/Herb); Zingiber Officinale (Ginger). Its EINECS registry number is 201-224-3. This chemical's molecular formula is C₁₃H₂₀O and molecular weight is 192.30. What's more, its IUPAC name is called (E)-4-(2,6,6-Trimethylcyclohexen-1-yl)but-3-en-2-one.

Physical properties about 4-(2,6,6-Trimethyl-1-cyclohexenyl)-3-buten-2-one are: (1)ACD/LogP: 3.853; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.85; (4)ACD/LogD (pH 7.4): 3.85; (5)ACD/BCF (pH 5.5): 498.89; (6)ACD/BCF (pH 7.4): 498.89; (7)ACD/KOC (pH 5.5): 2970.55; (8)ACD/KOC (pH 7.4): 2970.55; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 17.07 Å²; (13)Index of Refraction: 1.518; (14)Molar Refractivity: 61.704 cm³; (15)Molar Volume: 203.651 cm³; (16)Polarizability: 24.461×10^-24cm³; (17)Surface Tension: 33.617 dyne/cm; (18)Density: 0.944 g/cm³; (19)Flash Point: 121.291 °C; (20)Enthalpy of Vaporization: 49.226 kJ/mol; (21)Boiling Point: 254.816 °C at 760 mmHg; (22)Vapour Pressure: 0.017 mmHg at 25 °C.

Preparation of 4-(2,6,6-Trimethyl-1-cyclohexenyl)-3-buten-2-one: this chemical can be prepared by b-Jonol. This reaction needs reagent manganese dioxide and solvent hexane at ambient temperature. The yield is 70 %.

4-(2,6,6-Trimethyl-1-cyclohexenyl)-3-buten-2-one can be prepared by b-Jonol.

Uses of 4-(2,6,6-Trimethyl-1-cyclohexenyl)-3-buten-2-one: it is used to produce other chemicals. For example, it can react with (2-isocyano-benzyl)-lithium to get 1-(2-isocyano-phenyl)-2-methyl-4-(2,6,6-trimethyl-cyclohex-1-enyl)-but-3-en-2-ol. This reaction needs solvent bis-(2-methoxy-ethyl) ether at temperature of -78 °C. The yield is 98 %.

4-(2,6,6-Trimethyl-1-cyclohexenyl)-3-buten-2-one can react with (2-isocyano-benzyl)-lithium to get 1-(2-isocyano-phenyl)-2-methyl-4-(2,6,6-trimethyl-cyclohex-1-enyl)-but-3-en-2-ol.

When you are dealing with this chemical, you should be very careful. This chemical may cause inflammation to the skin or other mucous membranes and may present an immediate or delayed danger to one or more components of the environment. And it is irritating to eyes and skin. It is toxic to aquatic organisms and may cause long-term adverse effects in the aquatic environment. Therefore, you should wear suitable protective clothing, gloves. You should avoid releasing to the environment and refer to special instructions/safety data sheet. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(\C=C\C1=C(\CCCC1(C)C)C)C
(2) InChI: InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+
(3) InChIKey: PSQYTAPXSHCGMF-BQYQJAHWSA-N