CAS No.162358-09-0,N-[1,1-Bis[(acetyloxy)methyl]-3-(4-octylphenyl)propyl]acetamide Suppliers

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Basic Information

Molecular Structure:
CAS No.:	162358-09-0
Name:	N-[1,1-Bis[(acetyloxy)methyl]-3-(4-octylphenyl)propyl]acetamide
Article Data:	6

Formula:	C₂₅H₃₉NO₅
Molecular Weight:	433.588
Synonyms:	2-Acetoxymethyl-2-acetylamino-4-(4-octylphenyl)acetic Acid Butyl Ester;2-acetamido-2-(4-octylphenethyl)propane-1,3-diyl diacetate;
EINECS:	1592732-453-0
Density:	1.043g/cm³
Boiling Point:	582.22 °C at 760 mmHg
Flash Point:	305.916 °C
PSA:	81.70000
LogP:	4.91420

Synthetic route

: 249289-07-4
2-acetamido-2-[2-(4-octanoylphenyl)ethyl]propane-1,3-diol diacetate

: 162358-09-0
2-acetamido-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol diacetate

Conditions

Conditions	Yield
With palladium 10% on activated carbon; hydrogen In ethanol at 20℃; for 2h;	95%
With palladium 10% on activated carbon; hydrogen In ethanol at 20℃;	6.3 g

: 108-24-7
acetic anhydride

: 249289-10-9
N-(1-hydroxy-2-(hydroxymethyl)-4-(4-octylphenyl) butan-2-yl) acetamide

: 162358-09-0
2-acetamido-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol diacetate

Conditions

Conditions	Yield
With pyridine at 20℃; for 16h; Acetylation;	8.25 g
Stage #1: N-(1-hydroxy-2-(hydroxymethyl)-4-(4-octylphenyl) butan-2-yl) acetamide With pyridine Stage #2: acetic anhydride at 0 - 5℃;

: 111-64-8
n-octanoic acid chloride

: 162358-09-0
2-acetamido-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol diacetate

Conditions

Conditions	Yield
Multi-step reaction with 8 steps 1.1: 43 percent / AlCl3 / 1,2-dichloro-ethane / 3 h / 20 °C 2.1: triethylsilane; TFA / 1,2-dichloro-ethane / 3 h / 20 °C 3.1: 3.40 g / NaOMe; MeOH / 2 h / Heating 4.1: Et3N / CH2Cl2 / 1 h / 20 °C 5.1: 16.0 g / NaI / butan-2-one / 2 h / Heating 6.1: sodium ethoxide / ethanol / 0.5 h / 20 °C 6.2: 61 percent / ethanol / 3 h / 65 °C 7.1: LiAlH4 / tetrahydrofuran / 2 h / 20 °C 8.1: 8.25 g / pyridine / 16 h / 20 °C View Scheme
Multi-step reaction with 7 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 5.1: sodium iodide / butanone / 0.67 h / 0.8 - 0.85 °C 6.1: sodium hydride / N,N-dimethyl-formamide / 0.5 h / 0.45 - 0.5 °C / Inert atmosphere 6.2: 0.4 - 0.45 °C / Inert atmosphere 7.1: calcium chloride / water; isopropyl alcohol / 0 h / 0.2 - 0.3 °C 7.2: 0.01 h / 0 - 0.5 °C 7.3: 0 h / 0.15 - 0.5 °C View Scheme
Multi-step reaction with 2 steps 1.1: aluminum (III) chloride / 1,2-dichloro-ethane / 1.5 h / -15 - -10 °C / Inert atmosphere 1.2: 19 h / -15 - 20 °C / Inert atmosphere 2.1: palladium 10% on activated carbon; hydrogen / ethanol / 20 °C View Scheme

: 103-45-7
acetic acid phenethyl ester

: 162358-09-0
2-acetamido-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol diacetate

Conditions

Yield

Multi-step reaction with 8 steps
1.1: 43 percent / AlCl3 / 1,2-dichloro-ethane / 3 h / 20 °C
2.1: triethylsilane; TFA / 1,2-dichloro-ethane / 3 h / 20 °C
3.1: 3.40 g / NaOMe; MeOH / 2 h / Heating
4.1: Et3N / CH2Cl2 / 1 h / 20 °C
5.1: 16.0 g / NaI / butan-2-one / 2 h / Heating
6.1: sodium ethoxide / ethanol / 0.5 h / 20 °C
6.2: 61 percent / ethanol / 3 h / 65 °C
7.1: LiAlH4 / tetrahydrofuran / 2 h / 20 °C
8.1: 8.25 g / pyridine / 16 h / 20 °C
View Scheme

Multi-step reaction with 7 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
5.1: sodium iodide / butanone / 0.67 h / 0.8 - 0.85 °C
6.1: sodium hydride / N,N-dimethyl-formamide / 0.5 h / 0.45 - 0.5 °C / Inert atmosphere
6.2: 0.4 - 0.45 °C / Inert atmosphere
7.1: calcium chloride / water; isopropyl alcohol / 0 h / 0.2 - 0.3 °C
7.2: 0.01 h / 0 - 0.5 °C
7.3: 0 h / 0.15 - 0.5 °C
View Scheme

: 1068-90-2
2-acetylaminomalonic acid diethyl ester

(+-)-<2-bromo-ethyl>-phenyl-phosphinic acid ethyl ester: (+-)-<2-bromo-ethyl>-phenyl-phosphinic acid ethyl ester

: 162358-09-0
2-acetamido-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol diacetate

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1.1: sodium ethoxide / ethanol / 0.5 h / 20 °C 1.2: 61 percent / ethanol / 3 h / 65 °C 2.1: LiAlH4 / tetrahydrofuran / 2 h / 20 °C 3.1: 8.25 g / pyridine / 16 h / 20 °C View Scheme

: 162358-08-9
diethyl 2-acetamido-2-[2-(4-octylphenyl)ethyl]malonate

: 162358-09-0
2-acetamido-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol diacetate

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: LiAlH4 / tetrahydrofuran / 2 h / 20 °C 2: 8.25 g / pyridine / 16 h / 20 °C View Scheme
With pyridine; sodium borohydrid; acetic anhydride In methanol
Multi-step reaction with 2 steps 1.1: calcium acetate / isopropyl alcohol / 0.5 h / 10 - 15 °C 1.2: 10 - 15 °C 2.1: pyridine / 0.08 h 2.2: 0 - 5 °C View Scheme
Multi-step reaction with 2 steps 1.1: calcium acetate / isopropyl alcohol / 0.5 h / 10 - 15 °C 1.2: 10 - 15 °C 2.1: pyridine 2.2: 0 - 5 °C View Scheme

: 162359-95-7
2-acetamido-1,3-diacetoxy-2-(2-phenylethyl)propane

: 162358-09-0
2-acetamido-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol diacetate

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: aluminum (III) chloride; 1,2-dichloro-ethane / 18.5 h / 0 - 20 °C 2: palladium 10% on activated carbon; hydrogen / ethanol / 2 h / 20 °C View Scheme
Multi-step reaction with 2 steps 1.1: aluminum (III) chloride / 1,2-dichloro-ethane / 1.5 h / -15 - -10 °C / Inert atmosphere 1.2: 19 h / -15 - 20 °C / Inert atmosphere 2.1: palladium 10% on activated carbon; hydrogen / ethanol / 20 °C View Scheme

: 103-63-9
1-phenyl-2-bromoethane

: 162358-09-0
2-acetamido-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol diacetate

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1: caesium carbonate / dimethyl sulfoxide / 6 h / 65 °C 2: sodium tetrahydroborate / methanol / 18 h / 0 - 20 °C 3: pyridine / 15 h / 20 °C 4: aluminum (III) chloride; 1,2-dichloro-ethane / 18.5 h / 0 - 20 °C 5: palladium 10% on activated carbon; hydrogen / ethanol / 2 h / 20 °C View Scheme

: 219307-07-0
4'-(2-hydroxyethyl)octanophenone

: 162358-09-0
2-acetamido-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol diacetate

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1.1: palladium 10% on activated carbon; hydrogen / 0 h / 0.4 °C / Autoclave 2.1: sodium hydroxide / water; methanol / 0.2 - 0.3 °C 3.1: sodium iodide / butanone / 0.67 h / 0.8 - 0.85 °C 4.1: sodium hydride / N,N-dimethyl-formamide / 0.5 h / 0.45 - 0.5 °C / Inert atmosphere 4.2: 0.4 - 0.45 °C / Inert atmosphere 5.1: calcium chloride / water; isopropyl alcohol / 0 h / 0.2 - 0.3 °C 5.2: 0.01 h / 0 - 0.5 °C 5.3: 0 h / 0.15 - 0.5 °C View Scheme

Yield

Multi-step reaction with 5 steps
1.1: palladium 10% on activated carbon; hydrogen / 0 h / 0.4 °C / Autoclave
2.1: sodium hydroxide / water; methanol / 0.2 - 0.3 °C
3.1: sodium iodide / butanone / 0.67 h / 0.8 - 0.85 °C
4.1: sodium hydride / N,N-dimethyl-formamide / 0.5 h / 0.45 - 0.5 °C / Inert atmosphere
4.2: 0.4 - 0.45 °C / Inert atmosphere
5.1: calcium chloride / water; isopropyl alcohol / 0 h / 0.2 - 0.3 °C
5.2: 0.01 h / 0 - 0.5 °C
5.3: 0 h / 0.15 - 0.5 °C
View Scheme

: 108-24-7
acetic anhydride

: 162358-08-9
diethyl 2-acetamido-2-[2-(4-octylphenyl)ethyl]malonate

: 162358-09-0
2-acetamido-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol diacetate

Conditions

Conditions	Yield
Stage #1: diethyl 2-acetamido-2-[2-(4-octylphenyl)ethyl]malonate With calcium chloride In water; isopropyl alcohol at 0.2 - 0.3℃; for 0.00166667h; Stage #2: With sodium tetrahydroborate In water; isopropyl alcohol at 0 - 0.5℃; for 0.005h; Stage #3: acetic anhydride With dmap In dichloromethane at 0.15 - 0.5℃; for 0.002h; Solvent; Reagent/catalyst; Temperature;	75 g

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Specification

The N-[1,1-Bis[(acetyloxy)methyl]-3-(4-octylphenyl)propyl]acetamide, with CAS registry number 162358-09-0, belongs to the following product categories: (1)Aromatics Compounds; (2)Aromatics. It has the systematic name of 2-(acetylamino)-2-[(acetyloxy)methyl]-4-(4-octylphenyl)butyl acetate. And the chemical formula of this chemical is C₂₅H₃₉NO₅.

Physical properties of N-[1,1-Bis[(acetyloxy)methyl]-3-(4-octylphenyl)propyl]acetamide: (1)ACD/LogP: 5.63; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6; (4)ACD/LogD (pH 7.4): 6; (5)ACD/BCF (pH 5.5): 39397; (6)ACD/BCF (pH 7.4): 39397; (7)ACD/KOC (pH 5.5): 67767; (8)ACD/KOC (pH 7.4): 67767; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 17; (12)Polar Surface Area: 81.7 Å²; (13)Index of Refraction: 1.499; (14)Molar Refractivity: 121.984 cm³; (15)Molar Volume: 415.617 cm³; (16)Polarizability: 48.358×10^-24cm³; (17)Surface Tension: 38.43 dyne/cm; (18)Density: 1.043 g/cm³; (19)Flash Point: 305.916 °C; (20)Enthalpy of Vaporization: 87.049 kJ/mol; (21)Boiling Point: 582.22 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC(NC(=O)C)(CCc1ccc(cc1)CCCCCCCC)COC(=O)C)C
(2)InChI: InChI=1/C25H39NO5/c1-5-6-7-8-9-10-11-23-12-14-24(15-13-23)16-17-25(26-20(2)27,18-30-21(3)28)19-31-22(4)29/h12-15H,5-11,16-19H2,1-4H3,(H,26,27)
(3)InChIKey: GNDIBYIKXCMJGO-UHFFFAOYAG
(4)Std. InChI: InChI=1S/C25H39NO5/c1-5-6-7-8-9-10-11-23-12-14-24(15-13-23)16-17-25(26-20(2)27,18-30-21(3)28)19-31-22(4)29/h12-15H,5-11,16-19H2,1-4H3,(H,26,27)
(5)Std. InChIKey: GNDIBYIKXCMJGO-UHFFFAOYSA-N