chempirical

Cellulose acetate phthalate

C32H34O19CAS 9004-38-0722.61 g/mol

Open in Covalent MOL file
OOOOOOHOOOOHHOOOOHOOOOHOH
AcetalAlcoholCarboxylic acidEsterEther

Properties

Molecular formula
C32H34O19
Molar mass
722.61 g/mol
Exact mass
722.1694 Da
logP
-1.13Crippen estimate
Polar surface area
288.4 Ų
H-bond donors / acceptors
6 / 17
Rotatable bonds
12
Stereocentres
R, R, S, R, S, S, R, R, R, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
9004-38-0
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
InChIKey
DMNFZTKVDDFCQE-WJXNTJCASA-N
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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

17 names · show all
  • Cellulose, acetate hydrogen 1,2-benzenedicarboxylate
  • Cellulose, acetate hydrogen phthalate
  • Phthalic acid, ester with cellulose acetate
  • Cellulose acetate-phthalate mixed ester
  • Cellulose acetophthalate
  • Cellulose acetylphthalate
  • Cellulose acetate monophthalate
  • Cellacefate
  • CAP-wako
  • Acetyl phthalyl cellulose
  • Cellulose phthalate acetate
  • Cellacephate
  • CAP
  • KC 71
  • Aquacoat CPD
  • Aquacoat CPD 30D
  • Eastman C-A-P cellulose ester NF

Work with Cellulose acetate phthalate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1,3,4,6-Tetra-O-acetyl-β-D-mannopyranose18968-05-347 % similar 1-O-Acetyl-2,3,5-tri-O-benzoyl-β-L-ribofuranose3080-30-646 % similar 1-O-Acetyl-2,3,5-tri-O-benzoyl-beta-D-ribofuranose6974-32-946 % similar 1,3,5-Tri-O-benzoyl-α-D-ribofuranose22224-41-545 % similar 1,3,4,6-Tetra-O-acetyl-2-deoxy-2-phthalimido-beta-D-glucopyranose10022-13-644 % similar 1,2,4,6-Tetra-O-acetyl-3-O-benzyl-beta-D-glucopyranose39686-94-741 % similar Acetylpropionylcellulose9004-39-141 % similar A-D-Glucopyranoside, methyl 2-deoxy-2-[[(phenylmethoxy)carbonyl]amino]-3-O-(phenylmethyl)-, 6-acetate114869-95-340 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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