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
DescriptionIndirect food additive arising by migration from paper and paperboard packaging [DFC].
CAS Number9004-35-7
Structure
Thumb
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
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
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
Physico-Chemical Properties - Experimental
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
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000000090-f8f93afdfc57f6209946View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000090-f8f93afdfc57f6209946View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-0000000090-f8f93afdfc57f6209946View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0000000090-4f1b42baf026b3d5a2f4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0000000090-4f1b42baf026b3d5a2f4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-0000000090-4f1b42baf026b3d5a2f4View in MoNA
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
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