[(2R,3R,4S,5R,6S)-4,5,6-tris(propanoyloxy)-3-{[(2S,3R,4S,5R,6R)-3,4,5-tris(propanoyloxy)-6-[(propanoyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]methyl propanoate

• ChemBase ID: 145843
• Molecular Formular: C36H54O19
• Molecular Mass: 790.80256
• Monoisotopic Mass: 790.32592951
• SMILES: CCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)CC)OC(=O)CC)OC(=O)CC)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)CC)OC(=O)CC)OC(=O)CC)OC(=O)CC
• Canonical SMILES: CCC(=O)OC[C@H]1O[C@@H](OC(=O)CC)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](COC(=O)CC)[C@H]([C@@H]([C@H]1OC(=O)CC)OC(=O)CC)OC(=O)CC)OC(=O)CC)OC(=O)CC
• InChI: InChI=1S/C36H54O19/c1-9-21(37)45-17-19-29(49-23(39)11-3)31(50-24(40)12-4)34(53-27(43)15-7)36(48-19)55-30-20(18-46-22(38)10-2)47-35(54-28(44)16-8)33(52-26(42)14-6)32(30)51-25(41)13-5/h19-20,29-36H,9-18H2,1-8H3/t19-,20-,29-,30-,31+,32+,33-,34-,35+,36+/m1/s1
• InChIKey: DQEFEBPAPFSJLV-WLTGXWPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4S,5R,6S)-4,5,6-tris(propanoyloxy)-3-{[(2S,3R,4S,5R,6R)-3,4,5-tris(propanoyloxy)-6-[(propanoyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]methyl propanoate
• IUPAC Traditional name: [(2R,3R,4S,5R,6S)-4,5,6-tris(propanoyloxy)-3-{[(2S,3R,4S,5R,6R)-3,4,5-tris(propanoyloxy)-6-[(propanoyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]methyl propanoate
• Synonyms: Cellulose propionate; 丙酸纤维素

Database IDs

• CAS Number: 9004-48-2
• MDL Number: MFCD00132685
• PubChem SID: 162240044; 24868992
• PubChem CID: 11506004

CALCULATED PROPERTIES

• H Acceptors: 11
• H Donor: 0
• LogD (pH = 5.5): 4.4299154
• LogD (pH = 7.4): 4.4299154
• Log P: 4.4299154
• Molar Refractivity: 178.5639 cm^3
• Polarizability: 74.28968 Å^3
• Polar Surface Area: 238.09 Å^2
• Rotatable Bonds: 28
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Density: 1.22 g/mL at 25 °C(lit.)
• Transition Temperature: flow temperature 347 °F

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Contains: 7 wt. % plasticizer
• Mol. Weight: average Mn ~70,000; average Mw ~130,000
• Hardness: 95 (Rockwell R, ASTM D 785)
• Impact strength: 203 J/m (Izod, 23 °C)

DETAILS

Sigma Aldrich - 454907

Packaging
100, 250 g in glass bottle