Basic information
- Name:
N-[1,1-Bis[(acetyloxy)methyl]-3-(4-octylphenyl)propyl]acetamide
- CAS No.:
162358-09-0
- Molecular Structure:
![Molecular Structure of 162358-09-0 (N-[1,1-Bis[(acetyloxy)methyl]-3-(4-octylphenyl)propyl]acetamide)](http://www.lookchem.com/300w\2011-3\cfb65057-9077-4b7b-aa1f-df735829956f.png)
- Formula:
- C25H39NO5
- Molecular Weight:
- 433.5809
- Synonyms:
- 2-Acetoxymethyl-2-acetylamino-4-(4-octylphenyl)acetic Acid Butyl Ester;2-acetamido-2-(4-octylphenethyl)propane-1,3-diyl diacetate;
- Density:
- 1.043g/cm3
- Boiling Point:
- 582.22 °C at 760 mmHg
- Flash Point:
- 305.916 °C
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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