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Name |
Hexadecanoic acid,1-[[[(2R)-3-(1,1-dimethylethoxy)-3-oxo-2-[(1-oxohexadecyl)amino]propyl]thio]methyl]-1,2-ethanediylester (9CI) |
EINECS | N/A |
CAS No. | 87363-03-9 | Density | 0.95 g/cm3 |
PSA | 133.30000 | LogP | 17.83590 |
Solubility | N/A | Melting Point |
N/A |
Formula | C58H111NO7S | Boiling Point | 905 °C at 760 mmHg |
Molecular Weight | 966.588 | Flash Point | 501.1 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
3-{[3-tert-Butoxy-2-(hexadecanoylamino)-3-oxopropyl]sulfanyl}propane-1,2-diyl dihexadecanoate;3-(3-tert-Butoxy-3-oxo-2-palmitamidopropylthio)-propane-1,2-diyl dipalmitate;I14-14835;[3-[2-(Hexadecanoylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]; |
Article Data | 3 |
The 3-(3-tert-Butoxy-3-oxo-2-palmitamidopropylthio)-propane-1,2-diyl dipalmitate with CAS registry number of 87363-03-9 is also known as Hexadecanoic acid,1-[[[(2R)-3-(1,1-dimethylethoxy)-3-oxo-2-[(1-oxohexadecyl)amino]propyl]thio]methyl]-1,2-ethanediylester (9CI). The IUPAC name is [3-[2-(Hexadecanoylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]. In addition, the formula is C58H111NO7S and the molecular weight is 966.57.
Physical properties about 3-(3-tert-Butoxy-3-oxo-2-palmitamidopropylthio)-propane-1,2-diyl dipalmitate are: (1)ACD/LogP: 23.87; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 23.87; (4)ACD/LogD (pH 7.4): 23.87; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 10000000; (8)ACD/KOC (pH 7.4): 10000000; (9)#H bond acceptors: 8; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 55 ; (12)Index of Refraction: 1.477; (13)Molar Refractivity: 287.58 cm3; (14)Molar Volume: 1017 cm3; (15)Surface Tension: 35.7 dyne/cm; (16)Density: 0.95 g/cm3; (17)Flash Point: 501.1 °C; (18)Enthalpy of Vaporization: 131.62 kJ/mol; (19)Boiling Point: 905 °C at 760 mmHg; (20)Vapour Pressure: 1.47E-33 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
1. Canonical SMILES: CCCCCCCCCCCCCCCC(=O)NC(CSCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)
CCCCCCCCCCCCCCC)C(=O)OC(C)(C)C
2. InChI: InChI=1S/C58H111NO7S/c1-7-10-13-16-19-22-25-28-31-34-37-40-43-46-54(60)59-53(57(63)66-58(4,5)6)51-67-50-52(65-56(62)48-45-42-39-36-33-30-27-24-21-18-15-12-9-3)49-64-55(61)47-44-41-38-35-32-29-26-23-20-17-14-11-8-2/h52-53H,7-51H2,1-6H3,(H,59,60)
3. InChIKey: GSRMFGLPZIIYJT-UHFFFAOYSA-N