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Showing Compound Cellulose acetate (FDB001183)

Record Information
Version1.0
Creation date2010-04-08 22:04:52 UTC
Update date2018-05-28 23:05:15 UTC
Primary IDFDB001183
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCellulose acetate
DescriptionCellulose acetate belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Cellulose acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). Cellulose acetate is an odorless tasting compound.
CAS Number9004-35-7
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Cellulose acetic acidGenerator
Cellulose acetate propionateHMDB, MeSH
Cellulose acetate, 9ciHMDB
Cellulose, acetate propanoateHMDB
2-(Hydroxymethyl)-6-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triolNot Available
[3,4,5-tris(acetyloxy)-6-{[4,5,6-tris(acetyloxy)-2-[(acetyloxy)methyl]oxan-3-yl]oxy}oxan-2-yl]methyl acetic acidNot Available
[3,4,5-tris(propanoyloxy)-6-{[4,5,6-tris(propanoyloxy)-2-[(propanoyloxy)methyl]oxan-3-yl]oxy}oxan-2-yl]methyl propanoic acidNot Available
Cellulose acetate, 9CIdb_source
Predicted Properties
PropertyValueSource
logP4.43ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area238.09 ŲChemAxon
Rotatable Bond Count52ChemAxon
Refractivity178.56 m³·mol⁻¹ChemAxon
Polarizability79 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC76H114O49
IUPAC name2-(hydroxymethyl)-6-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol; [4,5,6-tris(acetyloxy)-3-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]methyl acetate; [4,5,6-tris(propanoyloxy)-3-{[3,4,5-tris(propanoyloxy)-6-[(propanoyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]methyl propanoate
InChI IdentifierInChI=1S/C36H54O19.C28H38O19.C12H22O11/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;1-11(29)37-9-19-21(39-13(3)31)23(40-14(4)32)26(43-17(7)35)28(46-19)47-22-20(10-38-12(2)30)45-27(44-18(8)36)25(42-16(6)34)24(22)41-15(5)33;13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h19-20,29-36H,9-18H2,1-8H3;19-28H,9-10H2,1-8H3;3-20H,1-2H2
InChI KeyHKQOBOMRSSHSTC-UHFFFAOYSA-N
Isomeric SMILESOCC1OC(OC2C(O)C(O)C(O)OC2CO)C(O)C(O)C1O.CC(=O)OCC1OC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.CCC(=O)OCC1OC(OC(=O)CC)C(OC(=O)CC)C(OC(=O)CC)C1OC1OC(COC(=O)CC)C(OC(=O)CC)C(OC(=O)CC)C1OC(=O)CC
Average Molecular Weight1811.689
Monoisotopic Molecular Weight1810.642870126
Classification
Description Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentO-glycosyl compounds
Alternative Parents
Substituents
  • O-glycosyl compound
  • Disaccharide
  • Oxane
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Carboxylic acid derivative
  • Acetal
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkNot Available
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointMp 306° (triacetate form)DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]25D -20.9 (CHCl3) (as triacetate)DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000000090-f8f93afdfc57f62099462016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000090-f8f93afdfc57f62099462016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-0000000090-f8f93afdfc57f62099462016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0000000090-4f1b42baf026b3d5a2f42016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0000000090-4f1b42baf026b3d5a2f42016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-0000000090-4f1b42baf026b3d5a2f42016-08-03View Spectrum
NMRNot Available
ChemSpider ID2341163
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID3084039
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB29924
CRC / DFC (Dictionary of Food Compounds) IDBVM46-Z:BVM47-A
EAFUS ID586
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1227611
SuperScent IDNot Available
Wikipedia IDCellulose_acetate
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
odorless
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference