CAS No.5208-93-5,3-methyl-1-(2,6,6-trimethylcyclohex-1-en-1-yl)penta-1,4-dien-3-ol Suppliers

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Basic Information

Molecular Structure:
CAS No.:	5208-93-5
Name:	3-methyl-1-(2,6,6-trimethylcyclohex-1-en-1-yl)penta-1,4-dien-3-ol
Article Data:	3

Formula:	C₁₅H₂₄O
Molecular Weight:	220.355
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;
EINECS:	226-006-5
Density:	0.948 g/cm³
Boiling Point:	315.3 °C at 760 mmHg
Flash Point:	115.5 °C
Solubility:	151mg/L at 25℃
PSA:	20.23000
LogP:	4.00620

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

Conditions	Yield
In tetrahydrofuran at 0 - 10℃; for 2h;	90%

: 79-77-6
(E)-β-ionone

: 1826-67-1
vinyl magnesium bromide

: 5208-93-5
2-vinyl-β-ionol

Conditions

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

Conditions	Yield
In water at 40℃; Temperature; Microwave irradiation;	99%

: 14918-80-0
3-methyl-4-oxobut-2-enyl acetate

: 5208-93-5
2-vinyl-β-ionol

: 127-47-9
Retinol acetate

Conditions

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%

: 5208-93-5
2-vinyl-β-ionol

: 6399-81-1
triphenylphosphine hydrobromide

: [3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dien-1-yl]triphenylphosphanium bromide

Conditions

Conditions	Yield
In methanol at 20℃; Inert atmosphere;	77%

: 5208-93-5
2-vinyl-β-ionol

A: 67777-14-4
oxovinylionol

B: 1432964-99-2
tert-butylperoxyvinylionol

Conditions

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

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

Conditions	Yield
With cobalt(II) bromide In pyridine; water at 40℃; for 10h; Reagent/catalyst; Time; Temperature; Concentration;	A 16.9% B 42.8%

...Expand

: 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

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

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

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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