Cellulose Acetate Phthalate

Cat No:NBCE-0036

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Basic Information

MDL Number	MFCD00072769
PubChem CID	53315792
Appearance	White crystals, powder or granules
Synonyms	DTXCID9028594; Cellulose, acetate hydrogen 1,2-benzenedicarboxylate; NCGC00188441-01; CAS-9004-38-0; Tox21_113034; DTXSID2048668
Shipping	Normal
IUPAC Name	2-[(2R,3R,4S,5R,6S)-2-(acetyloxymethyl)-6-[(2R,3S,4S,5R,6R)-2-(acetyloxymethyl)-5-(2-carboxybenzoyl)oxy-4,6-dihydroxyoxan-3-yl]oxy-3,5-dihydroxyoxan-4-yl]oxycarbonylbenzoic acid
INCHI	InChI=1S/C32H34O19/c1-13(33)45-11-19-21(35)25(49-29(42)17-9-5-3-7-15(17)27(38)39)23(37)32(48-19)51-24-20(12-46-14(2)34)47-31(44)26(22(24)36)50-30(43)18-10-6-4-8-16(18)28(40)41/h3-10,19-26,31-32,35-37,44H,11-12H2,1-2H3,(H,38,39)(H,40,41)/t19-,20-,21-,22+,23-,24-,25+,26-,31-,32+/m1/s1
InChi Key	DMNFZTKVDDFCQE-WJXNTJCASA-N
Isomeric SMILES	CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)OC(=O)C3=CC=CC=C3C(=O)O)O)COC(=O)C)O)OC(=O)C4=CC=CC=C4C(=O)O)O
Reaxy-Rn	38500570
Molecular Weight	722.6 g/mol
XLogP3	-0.6
Hydrogen Bond Donor Count	9
Hydrogen Bond Acceptor Count	19
Rotatable Bond Count	16
Exact Mass	722.169 Da
Monoisotopic Mass	722.169 Da
Topological Polar Surface Area	288 Å²
Heavy Atom Count	51
Complexity	1270
Defined Atom Stereocenter Count	10
Covalently-Bonded Unit Count	1
Infrared Spectrum	Conforms to Structure
Phthaloyl Group Content	30.0-40.0(%)
Acetyl Group Content	17.0-26.0(%)
Water by Karl Fischer	0-5(%)

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