CELLULOSE TRIACETATE (CHEM005073)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 01:57:51 UTC
Update Date2016-11-09 01:09:28 UTC
Accession NumberCHEM005073
Identification
Common NameCELLULOSE TRIACETATE
ClassSmall Molecule
DescriptionCellulose triacetate (triacetate, CTA, or TAC) is a chemical compound produced from cellulose and is a source of acetate esters, typically acetic anhydride. Cellulose triacetate is commonly used for the creation of fibres and film base. It is chemically similar to cellulose acetate. Its distinguishing characteristic is that at least 92 percent of the hydroxyl groups are acetylated. During the manufacture of cellulose triacetate, the cellulose is completely acetylated whereas in normal cellulose acetate or cellulose diacetate, it is only partially acetylated. Cellulose triacetate is significantly more heat-resistant than cellulose acetate (Wikipedia). Cellulose triacetate is used as a food additive (EAFUS: Everything Added to Food in the United States).
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Cellulose triacetic acidGenerator
Tacrine-melatonin hybrid 6bHMDB
TriacetylcelluloseHMDB
TriacetateHMDB
CTAHMDB
TACHMDB
[(2R,3R,4S,5R,6S)-3,4,5-Tris(acetyloxy)-6-{[(2R,3R,4S,5R,6S)-4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-{[(2R,3R,4S,5R,6S)-4,5,6-tris(acetyloxy)-2-[(acetyloxy)methyl]oxan-3-yl]oxy}oxan-3-yl]oxy}oxan-2-yl]methyl acetic acidHMDB
Cellulose triacetateMeSH
Chemical FormulaC40H54O27
Average Molecular Mass966.845 g/mol
Monoisotopic Mass966.285 g/mol
CAS Registry Number9012-09-3
IUPAC Namecellulose triacetate
Traditional Namecellulose triacetate
SMILES[H][C@]1(COC(C)=O)O[C@@]([H])(O[C@]2([H])[C@@]([H])(COC(C)=O)O[C@@]([H])(O[C@]3([H])[C@@]([H])(COC(C)=O)O[C@@]([H])(OC(C)=O)[C@]([H])(OC(C)=O)[C@@]3([H])OC(C)=O)[C@]([H])(OC(C)=O)[C@@]2([H])OC(C)=O)[C@]([H])(OC(C)=O)[C@@]([H])(OC(C)=O)[C@]1([H])OC(C)=O
InChI IdentifierInChI=1S/C40H54O27/c1-15(41)52-12-26-29(55-18(4)44)32(56-19(5)45)36(60-23(9)49)39(64-26)67-31-28(14-54-17(3)43)65-40(37(61-24(10)50)34(31)58-21(7)47)66-30-27(13-53-16(2)42)63-38(62-25(11)51)35(59-22(8)48)33(30)57-20(6)46/h26-40H,12-14H2,1-11H3/t26-,27-,28-,29-,30-,31-,32+,33+,34+,35-,36-,37-,38-,39+,40+/m1/s1
InChI KeyNNLVGZFZQQXQNW-ADJNRHBOSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentOligosaccharides
Alternative Parents
Substituents
  • Oligosaccharide
  • O-glycosyl compound
  • Glycosyl compound
  • Oxane
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Acetal
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.23 g/LALOGPS
logP1.46ALOGPS
logS-3.6ALOGPS
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0571-2014032009-baf54617c820d217a1a7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002k-2039072004-f4b73baaff6b0473f58aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01rj-5059072003-42f5a4d704ec2280f084Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ab9-4001001009-06afb28a14c3539a1bd0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4j-9123422306-3eb9a47568837227b607Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9012011010-14b241bf45839202f854Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0aos-0000000049-7cc397e38e13dab4fbd7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-003r-0000031095-a7607480cd94271dccd0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dl-5393061034-eb0f63dcdc683be99dd0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0000010059-488374597748f743831bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0bt9-5000000093-67b18f6b7ad29f967884Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0bt9-7131040292-b8ce23fb1ba53ae04aeeSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0032198
FooDB IDFDB009137
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkCellulose triacetate
Chemspider ID23107163
ChEBI ID53498
PubChem Compound ID44263853
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. EAFUS: Everything Added to Food in the United States.