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CAS No.: | 162358-05-6 |
---|---|
Name: | 2-(4-Octylphenyl)ethanol |
Article Data: | 10 |
Molecular Structure: | |
Formula: | C16H26O |
Molecular Weight: | 234.382 |
Synonyms: | Benzeneethanol, 4-octyl-;2-(4-Octylphenyl)ethan-1-ol; |
Density: | 0.932 g/cm3 |
Boiling Point: | 306.257 °C at 760 mmHg |
Flash Point: | 116.222 °C |
PSA: | 20.23000 |
LogP: | 4.12440 |
2-(4-Octylphenyl)ethyl alcohol
Conditions | Yield |
---|---|
With palladium 10% on activated carbon; hydrogen In ethyl acetate at 20℃; for 17h; | 98% |
acetic acid 2-(4-octylphenyl)ethyl ester
2-(4-Octylphenyl)ethyl alcohol
Conditions | Yield |
---|---|
With sodium methylate In methanol at 20℃; for 8h; | 93% |
With sodium methylate In methanol for 6h; Reflux; | 92% |
With sodium methylate In methanol for 6h; Reflux; | 92% |
Conditions | Yield |
---|---|
Stage #1: 1-bromo-octane With iodine; magnesium In tetrahydrofuran for 1h; Inert atmosphere; Reflux; Stage #2: C28H25BrO With pyridine; dmap; sodium hydroxide Heating; Stage #3: With palladium 10% on activated carbon; hydrogen In tetrahydrofuran at 120℃; for 4h; | 80% |
1-bromo-octane
4-(2-hydroxyethyl)benzyl bromide
2-(4-Octylphenyl)ethyl alcohol
Conditions | Yield |
---|---|
Stage #1: 1-bromo-octane With iodine; magnesium In diethyl ether for 1h; Inert atmosphere; Reflux; Stage #2: 4-(2-hydroxyethyl)benzyl bromide With sodium hydroxide In tetrahydrofuran at 110℃; for 4h; Temperature; | 75% |
octylmagnesium bromide
acetic acid 2-[4-(trifluoromethanesulfonyloxy)phenyl]ethyl ester
A
2-(4-Octylphenyl)ethyl alcohol
B
acetic acid 2-(4-octylphenyl)ethyl ester
Conditions | Yield |
---|---|
With 1-methyl-pyrrolidin-2-one; iron(III)-acetylacetonate In tetrahydrofuran for 1h; | A 20% B 64% |
1-Chlorooctane
4-(2-hydroxyethyl)benzyl bromide
2-(4-Octylphenyl)ethyl alcohol
Conditions | Yield |
---|---|
Stage #1: n-chlorooctane With iodine; magnesium In tetrahydrofuran for 1h; Inert atmosphere; Reflux; Stage #2: 4-(2-hydroxyethyl)benzyl bromide With sodium hydroxide In tetrahydrofuran at 120℃; for 4h; | 20% |
p-hydroxyphenethyl alcohol
2-(4-Octylphenyl)ethyl alcohol
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1: 98 percent / NaHSO4 on silica / hexane / 26 h / Heating 2: 94 percent / pyridine / CH2Cl2 / 1 h / 20 °C 3: 20 percent / Fe(acac)3; NMP / tetrahydrofuran / 1 h View Scheme |
2-(4-hydroxyphenyl)ethyl acetate
2-(4-Octylphenyl)ethyl alcohol
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: 94 percent / pyridine / CH2Cl2 / 1 h / 20 °C 2: 20 percent / Fe(acac)3; NMP / tetrahydrofuran / 1 h View Scheme |
n-octanoic acid chloride
2-(4-Octylphenyl)ethyl alcohol
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1: 43 percent / AlCl3 / 1,2-dichloro-ethane / 3 h / 20 °C 2: triethylsilane; TFA / 1,2-dichloro-ethane / 3 h / 20 °C 3: 3.40 g / NaOMe; MeOH / 2 h / Heating View Scheme | |
Multi-step reaction with 3 steps 1.1: aluminum (III) chloride / 1,2-dichloro-ethane / 1 h / 20 °C 1.2: 12 h / 20 °C 2.1: trifluoroacetic acid; triethylsilane / 3 h / 20 °C 3.1: sodium methylate / methanol / 6 h / Reflux View Scheme | |
Multi-step reaction with 3 steps 1.1: aluminum (III) chloride / 1,2-dichloro-ethane / 1 h / 20 °C 1.2: 12 h / 20 °C 2.1: trifluoroacetic acid; triethylsilane / 3 h / 20 °C 3.1: sodium methylate / methanol / 6 h / Reflux View Scheme | |
Multi-step reaction with 3 steps 1: aluminum (III) chloride / 1,2-dichloro-ethane / 0 - 20 °C 2: triethylsilane; trifluoroacetic acid / 20 °C 3: sodium methylate / methanol / 3 h / 20 °C View Scheme | |
Multi-step reaction with 4 steps 1.1: aluminum (III) chloride / 0.01 h / 0.25 - 0.3 °C 1.2: 0 h / 0.2 - 0.5 °C 2.1: sodium hydroxide / water; methanol / 1.5 h / 0.1 - 0.3 °C 3.1: palladium 10% on activated carbon; hydrogen / 0 h / 0.4 °C / Autoclave 4.1: sodium hydroxide / water; methanol / 0.2 - 0.3 °C View Scheme |
acetic acid phenethyl ester
2-(4-Octylphenyl)ethyl alcohol
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1: 43 percent / AlCl3 / 1,2-dichloro-ethane / 3 h / 20 °C 2: triethylsilane; TFA / 1,2-dichloro-ethane / 3 h / 20 °C 3: 3.40 g / NaOMe; MeOH / 2 h / Heating View Scheme | |
Multi-step reaction with 3 steps 1.1: aluminum (III) chloride / 1,2-dichloro-ethane / 1 h / 20 °C 1.2: 12 h / 20 °C 2.1: trifluoroacetic acid; triethylsilane / 3 h / 20 °C 3.1: sodium methylate / methanol / 6 h / Reflux View Scheme | |
Multi-step reaction with 3 steps 1.1: aluminum (III) chloride / 1,2-dichloro-ethane / 1 h / 20 °C 1.2: 12 h / 20 °C 2.1: trifluoroacetic acid; triethylsilane / 3 h / 20 °C 3.1: sodium methylate / methanol / 6 h / Reflux View Scheme | |
Multi-step reaction with 4 steps 1.1: aluminum (III) chloride / 0.01 h / 0.25 - 0.3 °C 1.2: 0 h / 0.2 - 0.5 °C 2.1: sodium hydroxide / water; methanol / 1.5 h / 0.1 - 0.3 °C 3.1: palladium 10% on activated carbon; hydrogen / 0 h / 0.4 °C / Autoclave 4.1: sodium hydroxide / water; methanol / 0.2 - 0.3 °C View Scheme |
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2-(4-Octylphenyl)ethanol is an organic compound with the formula C16H26O, and its systematic name is the same with the product name. With the CAS registry number 162358-05-6, it is also named as Benzeneethanol, 4-octyl-. It belongs to the product categories of Aromatics Compounds; Aromatics. In addition, the molecular weight is 234.38.
Physical properties of 2-(4-Octylphenyl)ethanol are: (1)ACD/LogP: 5.539; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.54; (4)ACD/LogD (pH 7.4): 5.54; (5)ACD/BCF (pH 5.5): 9534.50; (6)ACD/BCF (pH 7.4): 9534.50; (7)ACD/KOC (pH 5.5): 24545.46; (8)ACD/KOC (pH 7.4): 24545.46; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 20.23 Å2; (13)Index of Refraction: 1.505; (14)Molar Refractivity: 74.683 cm3; (15)Molar Volume: 251.614 cm3; (16)Polarizability: 29.607×10-24cm3; (17)Surface Tension: 35.90 dyne/cm; (18)Density: 0.932 g/cm3; (19)Flash Point: 116.222 °C; (20)Enthalpy of Vaporization: 57.733 kJ/mol; (21)Boiling Point: 306.257 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: OCCc1ccc(cc1)CCCCCCCC
(2)Std. InChI: InChI=1S/C16H26O/c1-2-3-4-5-6-7-8-15-9-11-16(12-10-15)13-14-17/h9-12,17H,2-8,13-14H2,1H3
(3)Std. InChIKey: BUVAWTAMOZOVNN-UHFFFAOYSA-N