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Cas Database |
| Name |
Vinylionol |
EINECS | 226-006-5 |
| CAS No. | 5208-93-5 | Density | 0.948 g/cm3 |
| PSA | 20.23000 | LogP | 4.00620 |
| Solubility | 151mg/L at 25℃ | Melting Point |
N/A |
| Formula | C15H24O | Boiling Point | 315.3 °C at 760 mmHg |
| Molecular Weight | 220.355 | Flash Point | 115.5 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
3-Methyl-1-(2,6,6-trimethyl-1-cyclohexen-1-yl)penta-1,4-dien-3-ol;3-Methyl-3-hydroxy-5-(2,6,6-trimethyl-1-cyclohexen-1-yl)-1,4-pentadiene;3-Methyl-5-(2,6,6-trimethyl-1-cyclohexenyl)-1,4-pentadien-3-ol; |
Article Data | 3 |
Vinylionol Synthetic route
- 79-77-6
4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-buten-2-one
- 3536-96-7
vinylmagnesium chloride
- 5208-93-5
2-vinyl-β-ionol
| Conditions | Yield |
|---|---|
| In tetrahydrofuran at 0 - 10℃; for 2h; | 90% |
| Conditions | Yield |
|---|---|
| at 0 - 20℃; for 10h; Grignard Reaction; | 58% |
- 5208-93-5
2-vinyl-β-ionol
- 618-41-7
Benzenesulfinic acid
- 50464-14-7
1-Benzolsulfonyl-3-methyl-5-(2',6',6'-trimethyl-cyclohex-1-enyl)-penta-2,4-dien
| Conditions | Yield |
|---|---|
| In water at 40℃; Temperature; Microwave irradiation; | 99% |
| Conditions | Yield |
|---|---|
| Stage #1: 2-vinyl-β-ionol With toluene-4-sulfonic acid; triphenylphosphine In toluene at 12℃; Inert atmosphere; Sealed tube; Stage #2: 3-methyl-4-oxobut-2-enyl acetate In toluene at 12℃; Temperature; Inert atmosphere; Sealed tube; | 92.8% |
| Conditions | Yield |
|---|---|
| In methanol at 20℃; Inert atmosphere; | 77% |
| Conditions | Yield |
|---|---|
| With tert.-butylhydroperoxide; copper(II) acetylacetonate hydrate In pyridine; water at 40℃; for 10h; Reagent/catalyst; Concentration; Time; Temperature; Solvent; | A 46.6% B 5.9% |
- 5208-93-5
2-vinyl-β-ionol
- 67777-14-4
oxovinylionol
| Conditions | Yield |
|---|---|
| Stage #1: 2-vinyl-β-ionol With tert.-butylhydroperoxide; 1,10-Phenanthroline; cobalt(II) 2-ethylhexanoate In water at 68 - 72℃; Stage #2: With piperidine In water at 70℃; for 12h; Reagent/catalyst; Time; Solvent; Concentration; Temperature; | 43.2% |
- 75-91-2
tert.-butylhydroperoxide
- 5208-93-5
2-vinyl-β-ionol
A
- 67777-14-4
oxovinylionol
B
- 1432964-99-2
tert-butylperoxyvinylionol
| Conditions | Yield |
|---|---|
| With cobalt(II) bromide In pyridine; water at 40℃; for 10h; Reagent/catalyst; Time; Temperature; Concentration; | A 16.9% B 42.8% |
- 116-11-0
2-Methoxypropene
- 5208-93-5
2-vinyl-β-ionol
- 1196448-69-7
2-[(E)-3-(1-methoxy-1-methyl-ethoxy)-3-methyl-penta-1,4-dienyl]-1,3,3-trimethyl-cyclohexene
| Conditions | Yield |
|---|---|
| phosphoric acid In acetone at -20 - 0℃; Inert atmosphere; |
- 5208-93-5
2-vinyl-β-ionol
A
- 1432965-26-8
1-(4-hydroxy-3-oxo-2,6,6-trimethyl-1-cyclohexen-1-yl)-3-methyl-3-trimethylsiloxy-1,4-pentadiene
B
- 1432965-13-3
C21H38O3Si2
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1.1: tert.-butylhydroperoxide; cobalt(II) 2-ethylhexanoate; 1,10-Phenanthroline / water / 68 - 72 °C 1.2: 12 h / 70 °C 2.1: tetrabutylammomium bromide; triethylamine / acetonitrile / 24 h / 20 - 25 °C / Reflux View Scheme | |
| Multi-step reaction with 2 steps 1: cobalt(II) bromide / water; pyridine / 10 h / 40 °C 2: tetrabutylammomium bromide; triethylamine / acetonitrile / 24 h / 20 - 25 °C / Reflux View Scheme | |
| Multi-step reaction with 2 steps 1: copper(II) acetylacetonate hydrate; tert.-butylhydroperoxide / water; pyridine / 10 h / 40 °C 2: tetrabutylammomium bromide; triethylamine / acetonitrile / 24 h / 20 - 25 °C / Reflux View Scheme |
Vinylionol Specification
The 1, 4-Pentadien-3-ol, 3-methyl-1-(2, 6, 6-trimethyl-1-cyclohexen-1-yl)-, with the CAS registry number 5208-93-5, is also known as 3-Methyl-5-(2, 6, 6-trimethyl-1-cyclohexenyl)-1, 4-pentadien-3-ol. It belongs to the product category of Intermediate of Isotretinoin. Its EINECS registry number is 226-006-5. This chemical's molecular formula is C15H24O and molecular weight is 220.35046. What's more, its systematic name is 3-Methyl-1-(2, 6, 6-trimethyl-1-cyclohexenyl)penta-1, 4-dien-3-ol.
Physical properties about 1, 4-Pentadien-3-ol, 3-methyl-1-(2, 6, 6-trimethyl-1-cyclohexen-1-yl)- are: (1)ACD/LogP: 5.04; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.04; (4)ACD/LogD (pH 7.4): 5.04; (5)#H bond acceptors: 1; (6)#H bond donors: 1; (7)#Freely Rotating Bonds: 4; (8)Polar Surface Area: 20.23 Å2; (9)Index of Refraction: 1.533; (10)Molar Refractivity: 72.16 cm3; (11)Molar Volume: 232.1 cm3; (12)Polarizability: 28.6×10-24 cm3; (13)Surface Tension: 35.7 dyne/cm; (14)Density: 0.948 g/cm3; (15)Flash Point: 115.5 °C; (16)Enthalpy of Vaporization: 64.52 kJ/mol; (17)Boiling Point: 315.3 °C at 760 mmHg; (18)Vapour Pressure: 3.76E-05 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: CC1(C)CCCC(C)=C1C=CC(C)(O)C=C
(2) InChI: InChI=1/C15H24O/c1-6-15(5,16)11-9-13-12(2)8-7-10-14(13,3)4/h6,9,11,16H,1,7-8,10H2,2-5H3
(3) InChIKey: PZGYHDPZANRCSM-UHFFFAOYAX
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