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| CAS No.: | 472-66-2 |
|---|---|
| Name: | 2,6,6-Trimethyl-1-cyclohexene-1-acetaldehyde |
| Article Data: | 15 |
| Molecular Structure: | |
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| Formula: | C11H18O |
| Molecular Weight: | 166.263 |
| Synonyms: | (2,6,6-Trimethyl-1-cyclohexenyl)acetaldehyde;2,6,6-Trimethyl-1-cyclohexene-1-acetaldehyde;2-(2,6,6-Trimethylcyclohex-1-enyl)acetaldehyde;b-Apo-8-carotenal;b-Cyclohomocitral;b-Homocyclocitral; |
| EINECS: | 207-454-0 |
| Density: | 0.879 g/cm3 |
| Boiling Point: | 243.3 °C at 760 mmHg |
| Flash Point: | 76.8 °C |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 17.07000 |
| LogP: | 3.10200 |
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2-((E)-2-Methoxy-vinyl)-1,3,3-trimethyl-cyclohexene
- 472-66-2
(2,6,6-trimethyl-1-cyclohexen-1-yl)acetaldehyde
| Conditions | Yield |
|---|---|
| With perchloric acid In tetrahydrofuran for 0.5h; Ambient temperature; | 94% |
- 2408-37-9
2,2,6-trimethylcyclohexan-1-one
- 2032-35-1
Bromoacetaldehyde diethyl acetal
- 472-66-2
(2,6,6-trimethyl-1-cyclohexen-1-yl)acetaldehyde
| Conditions | Yield |
|---|---|
| Stage #1: Bromoacetaldehyde diethyl acetal With iodine; magnesium In tetrahydrofuran at 30 - 35℃; for 3.25h; Inert atmosphere; Stage #2: 2,2,6-trimethylcyclohexan-1-one In tetrahydrofuran at 10 - 15℃; for 3h; | 93.7% |
- 4360-63-8
2-bromomethyl-1,3-dioxolane
- 2408-37-9
2,2,6-trimethylcyclohexan-1-one
- 472-66-2
(2,6,6-trimethyl-1-cyclohexen-1-yl)acetaldehyde
| Conditions | Yield |
|---|---|
| Stage #1: 2-bromomethyl-1,3-dioxolane With iodine; magnesium In 2-methyltetrahydrofuran at 30 - 40℃; for 3.25h; Inert atmosphere; Stage #2: 2,2,6-trimethylcyclohexan-1-one In 2-methyltetrahydrofuran at 10 - 15℃; for 3h; | 93.1% |
- 7252-83-7
1-bromo-2,2-dimethoxyethane
- 2408-37-9
2,2,6-trimethylcyclohexan-1-one
- 472-66-2
(2,6,6-trimethyl-1-cyclohexen-1-yl)acetaldehyde
| Conditions | Yield |
|---|---|
| Stage #1: 1-bromo-2,2-dimethoxyethane With iodine; magnesium In tetrahydrofuran at 30 - 35℃; for 3.25h; Inert atmosphere; Stage #2: 2,2,6-trimethylcyclohexan-1-one In tetrahydrofuran at 10 - 15℃; for 3h; Temperature; Solvent; | 92.8% |
- 97-97-2
chloroacetaldehyde dimethyl acetal
- 2408-37-9
2,2,6-trimethylcyclohexan-1-one
- 472-66-2
(2,6,6-trimethyl-1-cyclohexen-1-yl)acetaldehyde
| Conditions | Yield |
|---|---|
| Stage #1: chloroacetaldehyde dimethyl acetal With iodine; magnesium In ethylene dibromide at 30 - 45℃; for 3.41667h; Inert atmosphere; Stage #2: 2,2,6-trimethylcyclohexan-1-one In ethylene dibromide at 10 - 15℃; for 3h; | 90.7% |
- 472-66-2
(2,6,6-trimethyl-1-cyclohexen-1-yl)acetaldehyde
| Conditions | Yield |
|---|---|
| With perchloric acid In diethyl ether for 5h; | 78.9% |
- 128463-60-5
α--2,6,6,-trimethyl-1-cyclohexenemethanol
- 472-66-2
(2,6,6-trimethyl-1-cyclohexen-1-yl)acetaldehyde
| Conditions | Yield |
|---|---|
| With formic acid for 0.166667h; Ambient temperature; | 75% |
- 408511-80-8
1-ethoxyethynyl-2,2,6-trimethyl-cyclohexanol
- 472-66-2
(2,6,6-trimethyl-1-cyclohexen-1-yl)acetaldehyde
| Conditions | Yield |
|---|---|
| With quinoline; Petroleum ether bei partieller Hydrierung an bleihaltigem Palladium, anschl. mit wss. H2SO4; |
- 87570-49-8, 100678-90-8
2-acetoxyvinylidene-1,1,3-trimethyl-cyclohexane
- 472-66-2
(2,6,6-trimethyl-1-cyclohexen-1-yl)acetaldehyde
| Conditions | Yield |
|---|---|
| With hydrogenchloride; water |
- 41613-59-6
1-ethynyl-2,2,6-trimethyl-1-cyclohexanol
- 75-08-1
ethanethiol
- 472-66-2
(2,6,6-trimethyl-1-cyclohexen-1-yl)acetaldehyde
| Conditions | Yield |
|---|---|
| In tetrachloromethane (i) AIBN, (irradiation), (ii) CF3CO2H; Multistep reaction; |
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Specification
This chemical is called 2,6,6-Trimethyl-1-cyclohexene-1-acetaldehyde, and it can also be named as beta-Homocyclocitral. With the molecular formula of C11H18O, its molecular weight is 166.26. The CAS registry number of this chemical is 472-66-2.
Other characteristics of the 2,6,6-Trimethyl-1-cyclohexene-1-acetaldehyde can be summarised as followings: (1)ACD/LogP: 3.94; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.94; (4)ACD/LogD (pH 7.4): 3.94; (5)ACD/BCF (pH 5.5): 581.21; (6)ACD/BCF (pH 7.4): 581.21; (7)ACD/KOC (pH 5.5): 3313.69; (8)ACD/KOC (pH 7.4): 3313.69; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 17.07 ?2; (13)Index of Refraction: 1.45; (14)Molar Refractivity: 50.8 cm3; (15)Molar Volume: 189 cm3; (16)Polarizability: 20.14 10-24cm3; (17)Surface Tension: 25.8 dyne/cm; (18)Density: 0.879 g/cm3; (19)Flash Point: 76.8 °C; (20)Enthalpy of Vaporization: 48.03 kJ/mol; (21)Boiling Point: 243.3 °C at 760 mmHg; (22)Vapour Pressure: 0.0324 mmHg at 25°C.
Production method of this chemical: The 2,6,6-Trimethyl-1-cyclohexene-1-acetaldehyde could be obtained by the reactant of 2-(2-methoxy-vinyl)-1,3,3-trimethyl-cyclohexene. This reaction needs the reagent of 60percent perchloric acid, and the solvent of tetrahydrofuran. The yield is 94 %. In addition, this reaction should be taken for 30 minutes at ambient temperature.
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Uses of this chemical: The 2,6,6-Trimethyl-1-cyclohexene-1-acetaldehyde could react with pyrrolidine, and obtain the 1-[2-(2,6,6-trimethyl-1-cyclohexen-1-yl)ethenyl]pyrrolidine. This reaction needs the solvent of toluene. The yield is 96 %. In addition, this reaction should be taken for 1 hour at the temperature of 60 °C.
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When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1.InChI: InChI=1/C11H18O/c1-9-5-4-7-11(2,3)10(9)6-8-12/h8H,4-7H2,1-3H3
2.Smiles:C=1(C(CCCC1C)(C)C)CC=O