Cellulose acetate phthalate

C32H34O19CAS 9004-38-0722.61 g/mol

Open in Covalent MOL file
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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

Warning
Flammable (GHS02)Irritant (GHS07)

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P235, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P407, P410, P413, P420, P501

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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